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109-65-9 structure

1-Bromobutane

Iupac Name:1-bromobutane
CAS No.:109-65-9
EINECS(EC#): 203-691-9
Molecular Weight:137.02
Molecular Formula:C4H9Br (isomer)
2. 3D Conformer
3. Properties
3.1 Appearance
clear colorless to slightly yellow liquid
3.2 Density
1.276
3.3 Melting Point
-112℃
3.4 Boiling Point
-170° F (USCG, 1999)
3.5 Vapour
0.00577mmHg at 25°C
3.6 Refractive Index
1.4384-1.4404
3.7 Flash Point
65° F (USCG, 1999)
3.8 Solubility
H2O:0.608 g/L (30 oC)
3.9 Color/Form
Colorless to pale straw-colored liquid
3.10 Other physical and chemical properties
1-BROMOBUTANE; is a clear colorless liquid. Flash point 65°F. Denser than water; and insoluble in water;. Vapors heavier than air.
3.11 Stability
Stable. Flammable - note low flash point. Incompatible with strong oxidizing agents, strong bases.
3.11 Stability
3.12 HS Code
29033036
3.13 Storage temp
Flammables area
3.14 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)
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R10;R36/37/38
4.3 Safety Statements
S16;S26;S37/39
4.4 HazardClass
3
4.4 Safety

Hazard Codes:?FlammableF,IrritantXi,DangerousN
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

4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC50 inhalation 25800mg/m3 (25800mg/m3) ? Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(4), Pg. 55, 1974.
mouse LD50 intraperitoneal 1424mg/kg (1424mg/kg) ? Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(12), Pg. 52, 1976.
rat LD50 intraperitoneal 4450mg/kg (4450mg/kg) ? Journal fuer Praktische Chemie. Vol. 320, Pg. 133, 1978.
rat LD50 oral 2761mg/kg (2761mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0540435,

4.6 PackingGroup
II
4.7 Transport
UN 1126
4.8 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.
4.9 Fire Potential
Dangerous fire hazard when exposed to heat, flame or oxidizers.
4.10 Formulations/Preparations
Grade: 99% /pure/.
4.11 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.
4.12 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.
4.13 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.
4.14 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.

4.15 Octanol/Water Partition Coefficient
log Kow = 2.75
4.16 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.
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

9. Computational chemical data
  • Molecular Weight:137.02g/mol
  • Molecular Formula:C4H9Br
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:135.989
  • Monoisotopic Mass:135.989
  • Complexity:13.1
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • 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: AAADccBgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGABAAAABSACAAAACAAAAAAAA AAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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