3D Mol Similar

1-Bromobutane

Iupac Name：1-bromobutane

CAS No.: 109-65-9

Molecular Weight：137.02

Modify Date.: 2022-11-29 12:19

Introduction: 1-Bromobutane is used in the synthesis of procaine and tetracaine. View more+

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1. Names and Identifiers

1.1 Name: 1-Bromobutane
1.2 Synonyms: 1-Brombutan 1-Bromobutan 1-bromo-butan 1-BROMO-BUTANE 1-BroMobutane, Reagent 1-bromobutane/ butyl bromide 1-bromo-n-butane 1-butyl bromide 1-Butyl-biuret bromobutane Butane, 1-bromo- BUTYL BROMIDE EINECS 203-691-9 MFCD00000260 N-Bromobutane N-BUTYL BROMIDE n-Butylbiuret n-butylbromide UNII-SAV6Y78U3D

1.3 CAS No.: 109-65-9

1.4 CID: 8002

1.5 EINECS(EC#): 203-691-9

1.6 Molecular Formula: C4H9Br (isomer)

1.7 Inchi: InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3

1.8 InChkey: MPPPKRYCTPRNTB-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCBr

1.10 Isomers Smiles: CCCCBr

2. Properties

2.1 Density: 1.276

2.1 Melting point: -112℃

2.1 Boiling point: -170° F (USCG, 1999)

2.1 Refractive index: 1.4384-1.4404

2.1 Flash Point: 65° F (USCG, 1999)

2.2 Precise Quality: 135.98900

2.2 PSA: 0.00000

2.2 logP: 2.18140

2.2 Solubility: 0.6g/l

2.3 Viscosity: Viscosity is a measure of a fluid's resistance to flow. It describes the internal friction of a moving fluid.

2.4 VaporDensity: 4.7 (vs air)

2.5 Appearance: Clear colorless to light yellow Liquid

2.6 AutoIgnition: 509° F (USCG, 1999)

2.7 Storage: Ambient temperatures.

2.8 Chemical Properties: clear colorless to slightly yellow liquid

2.9 Color/Form: Colorless to pale straw-colored liquid

2.10 Heat of Vaporization: 36.64 kJ/mol at 25 deg C

2.11 Odor: characteristic odor

2.12 Physical: 1-BROMOBUTANE; is a clear colorless liquid. Flash point 65°F. Denser than water; and insoluble in water;. Vapors heavier than air.

2.13 Water Solubility: H2O: 0.608 g/L (30 oC)

2.14 Spectral Properties: Index of refraction = 1.4398 at 20 deg C/D
Sadtler Reference Number: 4619 (IR, Prism); 10947 (IR, Grating); V418 (NMR)
IR: 5663 (Coblentz Society Spectral Collection)
NMR: 6380 (Sadtler Research Laboratories Spectral Collection)
MASS: 60902 (NIST/EPA/MSDC Mass Spectral Database 1990 version); 683 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
IR: 5663 (Coblentz Society Spectral Collection)
1H NMR: 6380 (Sadtler Research Laboratories Spectral Collection)

2.15 Stability: Stable. Flammable - note low flash point. Incompatible with strong oxidizing agents, strong bases.

2.16 StorageTemp: Store below +30°C.

2.17 Surface Tension: 25.90 mN/m at 25 deg C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 154 companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H225 (57.14%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H226 (42.86%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (80.52%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (95.45%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (95.45%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H411 (24.03%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P391, P403+P233, P403+P235, P405, and P501

3.2 Methods of Manufacturing: Preparation from n-butyl alcohol and a hydrobromic-sulfuric acid mixture.

3.3 Potential Exposure: Butyl bromide is a highly flammable, colorless liquid with a pleasant odor. Molecular weight 5137.04. Specific gravity (H2O:1) 5 1.28 @ 20C; boilingpoint 5 101.3C; freezing/melting point 5 2112.4; vaporpressure 5 42 mmHg @ 25C; vapor density (air 5 1) 54.68; flash point 5 17.2C (n-); 21C (sec-isomer).Autoignition temperature 5 269C. Explosive limits: LEL:2.5% @ 100C; UEL: 6.6% @ 100C. Hazard identification (based on NFPA-704 M Rating System): Health 1;flammability 3; reactivity 0 ?. Insoluble in water

3.4 Purification Methods: Wash the bromide with conc H2SO4, water, 10% Na2CO3 and again with H2O. Dry it over CaCl2, CaSO4 or K2CO3, and distil it. Redistil it after drying with P2O5, or pass it through two columns containing 5:1 silica gel/Celite mixture and store it with freshly activated alumina. [Beilstein 1 IV 258.]

3.5 Usage: 1-Bromobutane is used in the synthesis of procaine and tetracaine.

3.6 Waste Disposal: Dissolve or mix the materialwith a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. All federal,state, and local environmental regulations must be observed 1-Bromobutane Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Symbol: GHS02, GHS07, GHS09

4.1 Hazard Codes: Xi

4.1 Signal Word: Danger

4.1 Risk Statements: R10;R36/37/38

4.1 Safety Statements: S16;S26;S37/39

4.1 Packing Group: II

4.1 Octanol/Water Partition Coefficient: log Kow = 2.75

4.2 Other Preventative Measures: If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Use alcohol foam, dry chemical or carbon dioxide. Keep run-off water out of sewers and water sources.

4.3 Hazard Class: 3

4.3 Hazard Declaration: H225-H315-H319-H335-H411

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.4 DOT Emergency Guidelines: /GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Fire: CAUTION: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or regular foam. Large fires: Water spray, fog or regular foam. Do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces.
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.

4.5 RIDADR: UN 1126

4.5 Fire Fighting Procedures: To fight fire use carbon dioxide, dry chemical, mist or spray.
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Use alcohol foam, dry chemical or carbon dioxide. Keep run-off water out of sewers and water sources.

4.6 FirePotential: Dangerous fire hazard when exposed to heat, flame or oxidizers.

4.7 Caution Statement: P210-P261-P273-P305 + P351 + P338

4.7 Formulations/Preparations: Grade: 99% /pure/.

4.8 Incompatibilities: Vapor may form explosive mixture withair. Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. Keepaway from alkaline materials, strong bases, strong acids,oxoacids, epoxides. May accumulate static electricalcharges and cause ignition of its vapors.

4.9 WGK Germany: 2

4.9 RTECS: EJ6225000

4.9 Reactivities and Incompatibilities: It can react with oxidizing materials.
Violent reaction with bromobenzene and sodium above 30 deg C.
... Smooth interaction of 1-bromobutane and sodium in ether to give butylbenzene is critical. Below 15 deg C reaction is delayed but later becomes vigorous, and above 30 deg C the reaction becomes violent.

4.10 Safety: Hazard Codes:?F,Xi,N
Risk Statements: 11-36/37/38-51/53-10
R11:Highly flammable.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R10:Flammable.
Safety Statements: 16-26-60-37/39
S16:Keep away from sources of ignition.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S60:This material and its container must be disposed of as hazardous waste.?
S37/39:Wear suitable gloves and eye/face protection.
RIDADR: UN 1126 3/PG 2
WGK Germany: 2
RTECS: EJ6225000
HazardClass: 3
PackingGroup: II
HS Code: 29033036

4.11 Specification: ??n-Butyl bromide ,?its cas register number is 109-65-9. It also can be called?1-Bromobutane ; 1-Butyl bromide ; AI3-15308 ;
?Butyl bromide ; CCRIS 831 ; HSDB 2195 .?n-Butyl bromide (CAS NO.109-65-9)?is a colorless liquid that is insoluble in water, but soluble in ethanol and diethyl ether.

4.12 Toxicity: LD50 orally in Rabbit: 2761 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H315 Causes skin irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

109-65-9Total: 32 Synthesis Route

71-36-3 62 Suppliers

109-65-9 243 Suppliers

21678-37-5 15 Suppliers

Literatures:
Munyemana, Francois; Frisque-Hesbain, Anne-Marie; Devos, Alain; Ghosez, Leon Tetrahedron Letters, 1989 , vol. 30, # 23 p. 3077 - 3080
Yield: null

56-35-9 53 Suppliers

109-65-9 243 Suppliers

1461-23-0 24 Suppliers

Literatures:
Journal of General Chemistry USSR (English Translation), , vol. 58, p. 2294 - 2296 Zhurnal Obshchei Khimii, , vol. 58, p. 2577 - 2579
Yield: null

78-76-2 122 Suppliers

109-65-9 243 Suppliers

5408-86-6 34 Suppliers

533-98-2 39 Suppliers

106-97-8 64 Suppliers

Literatures:
Radiation Research, , vol. 10, p. 112,114
Yield: null

View all

8. Other Information

8.0 Storage Conditions: Preparation from n-butyl alcohol and a hydrobromic-sulfuric acid mixture.

8.1 Henrys Law Constant: Henry's Law constant = 8.71X10-3 atm-cu m/mol at 25 °C (est)

8.2 Experimental Properties: Liquid molar volume = 0.108 cu meter/kmol|IG heat of formation = -1.0732X10+8 J/kmol|Hydroxyl radical reaction rate constant = 2.50X10-12 cu cm/molec-sec at 25 °C

8.3 Reactive Group: Halogenated Organic Compounds

8.4 Reactivity Profile: 1-BROMOBUTANE is incompatible with strong bases and oxidizers (USCG, 1999).

8.5 Autoignition Temperature: 509 °F (USCG, 1999)|509 °F (265 °C)

8.6 Disposal Methods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

8.7 Fire Hazards: Special Hazards of Combustion Products: Toxic fumes of hydrogen bromide. Behavior in Fire: May form explosive mixtures with air in fire. (USCG, 1999)|Flammable - 3rd degree

8.8 Nonfire Spill Response: Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material. LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2016)

8.9 Personal Protective Equipment: Approved respirator, chemical safety goggles, rubber gloves. (USCG, 1999)|Personnel Protection: ... Wear appropriate chemical protective gloves, boots and goggles.

8.10 Fire Potential: Dangerous fire hazard when exposed to heat, flame or oxidizers.

8.11 Fire Fighting Procedures: To fight fire use carbon dioxide, dry chemical, mist or spray.|If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Use alcohol foam, dry chemical or carbon dioxide. Keep run-off water out of sewers and water sources.

8.12 Preventive Measures: If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Use alcohol foam, dry chemical or carbon dioxide. Keep run-off water out of sewers and water sources.

8.13 Pollution Sources: 1-Bromobutane's production and use as an alkylating agent and in synthesis(1,2) may result in its release to the environment through various waste streams(SRC).

8.14 Environmental Fate: TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 80(SRC), determined from a structure estimation method(2), indicates that 1-bromobutane is expected to have high mobility in soil(SRC). Volatilization of 1-bromobutane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 8.7X10-3 atm-cu m/mole(SRC), derived from its vapor pressure, 42.0 mm Hg(3), and water solubility, 8.69X10+2 mg/L(4). 1-Bromobutane is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 42.0 mm Hg(3). Limited data on the biodegradation of 1-bromobutane showed bacterial degradation has been observed(5,6).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 80(SRC), determined from a structure estimation method(2), indicates that 1-bromobutane is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 8.7X10-3 atm-cu m/mole(SRC), derived from its vapor pressure, 42.0 mm Hg(4), and water solubility, 8.69X10+2 mg/L(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 3.5 hours and 4.7 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 26(SRC), from its log Kow of 2.75(7) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is low(SRC). 1-Bromobutane was found to degrade in sediment slurry under anaerobic conditions(9).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-bromobutane, which has a vapor pressure of 42.0 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-bromobutane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 6.4 days(SRC), calculated from its rate constant of 2.50X10-12 cu cm/molecule-sec at 25 °C(3). 1-Bromobutane does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

8.15 Abiotic Degradation: The rate constant for the vapor-phase reaction of 1-bromobutane with photochemically-produced hydroxyl radicals is 2.50X10-12 cu cm/molecule-sec at 25 °C(1). This corresponds to an atmospheric half-life of about 6.4 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(2). The neutral hydrolysis rate constant for 1-bromobutane has been experimentally determined to be 2.99X10-7 per sec at 25 °C(3). The neutral hydrolysis half-life for a brominated compound in the C1 to C6 n-alkyl range, such as 1-bromobutane, has been postulated to be 20-40 days(4). 1-Bromobutane does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

8.16 Bioconcentration: An estimated BCF of 26 was calculated for 1-bromobutane(SRC), using a log Kow of 2.75(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

8.17 Mobility: Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1-bromobutane can be estimated to be 80(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-bromobutane is expected to have high mobility in soil.

8.18 Volatilization: The Henry's Law constant for 1-bromobutane is estimated as 8.7X10-3 atm-cu m/mole(SRC) derived from its vapor pressure, 42.0 mm Hg(1), and water solubility, 8.69X10+2 mg/L(2). This Henry's Law constant indicates that 1-bromobutane is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.7 days(SRC). 1-Bromobutane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 1-bromobutane from dry soil surfaces may exist(SRC) based upon a vapor pressure of 42.0 mm Hg(1).

8.19 Merck: 14,1553

8.20 BRN: 1098260

8.21 Chemical Properties: clear colorless to slightly yellow liquid

8.22 Uses: 1-Bromobutane is used in the synthesis of procaine and tetracaine.

8.23 Uses: 1-Bromobutane may be used as a derivatization reagent for multiple functional groups (amino, carboxyl, and phenolic hydroxyl groups) of amino acids to improve hydrophobicities and basicities of the amino acids. It may also be used as an internal standard for the quantification of 1- and 2-bromopropane in human urine by headspace gas chromatography.

8.24 Usage: 1-Bromobutane is used as an intermediate in organic synthesis and as a solvent for cleaning and degreasing. It acts as an alkylating agent as well as to prepare organometallic compounds such as n-butyllithium. It is also involved in the synthesis of procaine and tetracaine. It reacts with magnesium metal to prepare the Grignard reagent, which is used to form carbon-carbon bonds.

8.25 Human Exposure: NIOSH (NOES Survey 1981-1983) has statistically estimated that 1,821 workers are potentially exposed to n-bromobutane in the US(1). Occupational exposure to n-bromobutane may occur through inhalation and dermal contact with this compound at workplaces where n-bromobutane is produced or used(SRC). Monitoring data indicate that the general population may be exposed to n-bromobutane via ingestion of drinking water(SRC).

8.26 Absorption: /n-Butyl bromide administered orally (at the LD50) was deposited mainly in the brain, liver, and perirenal cellular system, and excreted primarily by the lungs./

8.27 Metabolism: The hydrolysis of inorganic bromine in the liver following treatment with brominated hydrocarbons was studied. White-mice were administered ...n-butyl-bromide by inhalation in concentrations of 0.75-25 mmol/mL for up to 60 minutes. ...Concentrations of inorganic bromide in the liver were higher in animals that inhaled saturated, brominated hydrocarbons /(including n-butyl bromide)/ than in those that inhaled the unsaturated compounds. The degree of hydrolysis was also higher with the saturated compounds than with the unsaturated compounds. /It was concluded/ that liver tissue damage is probably caused directly by the brominated hydrocarbons rather than by hydrobromic-acid since this acid is released very slowly during hydrolysis.|Rabbits and rats dosed with 1-bromobutane excrete in urine, in addition to butylmercapturic acid, (2-hydroxybutyl)mercapturic acid, (3-hydroxybutyl)mercapturic acid and 3-(butylthio)lactic acid. Although both species excrete both the hydroxybutylmercapturic acids, only traces of the 2-isomer are excreted by the rabbit. The 3-isomer has been isolated from rabbit urine as the dicyclohexylammonium salt. 3-(Butylthio)lactic acid is formed more readily in the rabbit; only traces are excreted by the rat. Traces of the sulphoxide of butylmercapturic acid have been found in rat urine but not in rabbit urine. In the rabbit about 14% and in the rat about 22% of the dose of 1-bromobutane is excreted in the form of the hydroxymercapturic acids. Slices of rat liver incubated with S-butylcysteine or butylmercapturic acid form both (2-hydroxybutyl)mercapturic acid and (3-hydroxybutyl)mercapturic acid, but only the 3-hydroxy acid is formed by slices of rabbit liver. S-Butylglutathione, S-butylcysteinylglycine and S-butylcysteine are excreted in bile by rats dosed with 1-bromobutane. Rabbits and rats dosed with 1,2-epoxybutane excrete (2-hydroxybutyl)mercapturic acid to the extent of about 4% and 11% of the dose respectively. The following have been synthesized: N-acetyl-S-(2-hydroxybutyl)-l-cysteine [(2-hydroxybutyl)mercapturic acid] and N-acetyl-S-(3-hydroxybutyl)-l-cysteine [(3-hydroxybutyl)mercapturic acid] isolated as dicyclohexylammonium salts, N-toluene-p-sulphonyl-S-(2-hydroxybutyl)-l-cysteine, S-butylglutathione and N-acetyl-S-butylcysteinyl-glycine ethyl ester.

8.28 First Aid: INHALATION: Move victim to fresh air. If breathing has stopped, give artificial respiration. If breathing is difficult, give oxygen. EYES OR SKIN: Flush with water for at least 15 minutes. INGESTION: If conscious, have victim drink water and induce vomiting. If unconscious, do nothing except keep victim warm. Call a physician. (USCG, 1999)

8.29 Mesh Entry Terms: 1-bromobutane

8.30 Production: 1,000,000 - 10,000,000 lb|(1986) 10 thousand - 500 thousand pounds|(1990) > 500 thousand - 1 million pounds|(1994) 10 thousand - 500 thousand pounds|(1998) >1 million - 10 million pounds|(2002) >1 million - 10 million pounds

8.31 Formulations: Grade: 99% /pure/.

8.32 Manufacturing Info: Pharmaceutical and medicine manufacturing|Butane, 1-bromo-: ACTIVE

8.33 Use Classification: Fire Hazards -> Flammable - 3rd degree

9. Computational chemical data

Molecular Weight: 137.02g/mol
Molecular Formula: C₄H₉Br
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 135.98876
Monoisotopic Mass: 135.98876
Complexity: 13.1
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 5
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGABAAAABSACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What are C4H9Br isomers? Apr 03 2022
There are four structural isomers all together, two straight chain and two branched chain. 2-Bromobutane is chiral and exists in the form of two enantiomers.
What product do you expect from the SN2 reaction of 1-bromobutane with each of the following, Nal and KOH? Mar 06 2022
When 1-bromobutane is is treated with NaI in acetone medium, 1-iodobutane is obtained. The reaction is known as Finkelstein's reaction. CH3CH2CH2CH2Br →NaI/acetone→CH3CH2CH2CH2I When 1-bromobutane is treated with aqueous KOH solution, Butan-1-ol is obtained. CH3CH2CH2CH2Br →aq. KOH→ CH3CH2CH2CH...
What is the hypothetical reaction of HNO3 and 1-bromobutane? Feb 16 2022
As far as I know there is no significant reaction between these 2 compounds. Halogenoalkanes react with water, undergoing hydrolysis to give an alcohol and the expected HX acid (X = halogen) in a reversible nucleophilic substitution which is favoured by basic pH (OH − " style="position: ...
In the synthesis of 1-bromobutane from 1-butanol, why does alkyl bromide form at the upper layer during the separation? Dec 10 2021
In the synthesis of 1-bromobutane from 1-butanol, why does alkyl bromide form at the upper layer during the separation? You are not providing enough information. What is the procedure for this synthesis? If you are simply comparing the densities of 1-bromobutane and 1-butanol, 1-bromobutane: ρ = 1...

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