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Ethyl bromoacetate(CAS No. 105-36-2)

Ethyl bromoacetate C4H7BrO2 (cas 105-36-2) Molecular Structure

105-36-2 Structure

Identification and Related Records

【Name】
Ethyl bromoacetate
【CAS Registry number】
105-36-2
【Synonyms】
Aceticacid,bromo-,ethylester
Antol
bromoacetated’ethyle
bromo-aceticaciethylester
Ethoxycarbonylmethyl bromide
ethoxycarbonylmethylbromide
Ethyl alpha-bromoacetate
Ethyl bromacetate
Ethyl 2-bromoacetate
【EINECS(EC#)】
203-290-9
【Molecular Formula】
C4H7BrO2 (Products with the same molecular formula)
【Molecular Weight】
167
【Inchi】
InChI=1/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3
【InChIKey】
PQJJJMRNHATNKG-UHFFFAOYSA-N
【Canonical SMILES】
CCOC(=O)CBr
【MOL File】
105-36-2.mol

Chemical and Physical Properties

【Appearance】
colourless to light yellow liquid
【Density】
1.506
【Melting Point】
-38℃
【Boiling Point】
159℃
【Vapour】
0.0533mmHg at 25°C
【Refractive Index】
1.45-1.452
【Flash Point】
47℃
【Water】
Flammable, Insoluble in water
【Solubilities】
Flammable, Insoluble in water
【Color/Form】
Clear colorless liquid
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents, water, strong acids.
【HS Code】
29159080
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area.
【Spectral properties】
SADTLER REFERENCE NUMBER: 6338 (IR, PRISM)
Index of refraction: 1.4489 @ 20 deg C
IR: 2227 (Coblentz Society Spectral Collection)
NMR: 6833 (Sadtler Research Laboratories Spectral Collection)
MASS: 685 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
【Computed Properties】
Molecular Weight:167.00118 [g/mol]
Molecular Formula:C4H7BrO2
XLogP3-AA:1.3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:3
Exact Mass:165.962942
MonoIsotopic Mass:165.962942
Topological Polar Surface Area:26.3
Heavy Atom Count:7
Formal Charge:0
Complexity:62.7
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.4
CID Conformer Count:58

Safety and Handling

【Hazard Codes】
T+:Verytoxic;
【Risk Statements】
R26/27/28
【Safety Statements 】
S1/2;S7/9;S26;S45
【HazardClass】
6.1
【Safety】

A poison. An irritant to skin, eyes, and mucous membranes. Questionable carcinogen with experimental neoplastigenic data. Flammable liquid when exposed to heat, flame, and oxidizers. Will react with water or steam to produce toxic and corrosive fumes. To fight fire, use water as a fire blanket. When heated to decomposition or on contact with acid or acid fumes, it emits highly toxic fumes of Br?.
Hazard Codes:?VeryT+
Risk Statements: 26/27/28?
R26/27/28:Very toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-45-7/9-1/2?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S7:Keep container tightly closed.?
S9:Keep container in a well-ventilated place.?
S1/2:Keep locked up and out of the reach of children.
RIDADR: UN 1603 6.1/PG 2
WGK Germany: 1
RTECS: AF6000000
F: 19
HazardClass: 6.1
PackingGroup of Ethyl 2-bromoacetate (CAS NO.105-36-2): II

【PackingGroup 】
II
【Skin, Eye, and Respiratory Irritations】
An irritant to skin, eyes, and mucous membranes.
【Transport】
UN 1603
【Fire Fighting Procedures】
To fight fire, use water as a fire blanket.
【Fire Potential】
Flammable liquid when exposed to heat, flame, and oxidizers.
【Formulations/Preparations】
Grade: technical
【DOT Emergency Guidelines】
/GUIDE 155: SUBSTANCES - TOXIC AND/OR CORROSIVE (FLAMMABLE/WATER-SENSITIVE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapors may travel to source of ignition and flash back. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated or if contaminated with water.
/GUIDE 155: SUBSTANCES - TOXIC AND/OR CORROSIVE (FLAMMABLE/WATER-SENSITIVE)/ Health: TOXIC; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns, or death. ... Reaction with water or moist air will release toxic, corrosive or flammable gases. Reaction with water may generate much heat which will increase the concentration of fumes in the air. Fire will produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.
/GUIDE 155: SUBSTANCES - TOXIC AND/OR CORROSIVE (FLAMMABLE/WATER-SENSITIVE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas.
/GUIDE 155: SUBSTANCES - TOXIC AND/OR CORROSIVE (FLAMMABLE/WATER-SENSITIVE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.
/GUIDE 155: SUBSTANCES - TOXIC AND/OR CORROSIVE (FLAMMABLE/WATER-SENSITIVE)/ Evacuation: ... 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 155: SUBSTANCES - TOXIC AND/OR CORROSIVE (FLAMMABLE/WATER-SENSITIVE)/ Fire: Note: Most foams will react with the material and release corrosive/toxic gases. ... Small fires: CO2, dry chemical, dry sand, alcohol-resistant foam. Large fires: Water spray, fog or alcohol-resistant foam. ... Move containers from fire area if you can do it without risk. Use water spray or fog; do not use straight streams. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. 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.
/GUIDE 155: SUBSTANCES - TOXIC AND/OR CORROSIVE (FLAMMABLE/WATER-SENSITIVE)/ 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 damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. A vapor suppressing foam may be used to reduce vapors. ... DO NOT GET WATER on spilled substance or inside containers. Use water spray to reduce vapors or divert vapor cloud drift. Avoid allowing water runoff to contact spilled material. Prevent entry into waterways, sewers, basements or confined areas. Small spills: Cover with DRY earth, DRY sand or other non-combustible material followed with plastic sheet to minimize spreading or contact with rain. Use clean non-sparking tools to collect material and place it into loosely covered plastic containers for later disposal.
/GUIDE 155: SUBSTANCES - TOXIC AND/OR CORROSIVE (FLAMMABLE/WATER-SENSITIVE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. 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. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. 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.
【Reactivities and Incompatibilities】
Will react with water or steam to produce toxic and corrosive fumes. ... On contact with acid or acid fumes, it emits highly toxic fumes of /hydrogen bromide/.
【Other Preventative Measures】
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
【Protective Equipment and Clothing】
An irritant to skin, eyes, and mucous membranes.
【Specification】

?Ethyl 2-bromoacetate (CAS NO.105-36-2), its Synonyms are Acetic acid, bromo-, ethyl ester ; Antol ; Ethyl bromoacetate ; Bromoacetic acid, ethyl ester ; Ethoxycarbonylmethyl bromide ; Ethyl alpha-bromoacetate ; Acetic acid, 2-bromo-, ethyl ester .It is colourless to light yellow liquid.

【Octanol/Water Partition Coefficient】
log Kow= 1.12
【Report】

Reported in EPA TSCA Inventory.

【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.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

ESTERIFICATION OF BROMOACETIC ACID WITH ETHYL ALCOHOL IN THE PRESENCE OF SULFURIC ACID
Interaction of bromine and acetic acid in the presence of red phosphorus.
Ethanol and bromoacetic acid (esterification)
【Usage】

Has been employed as tear gas.

Biomedical Effects and Toxicity

【Pharmacological Action】
TOXIC; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death. Bromoacetates and chloroacetates are extremely irritating/lachrymators. Reaction with water or moist air will release toxic, corrosive or flammable gases. Reaction with water may generate much heat that will increase the concentration of fumes in the air. Fire will produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
The rate constant for the vapor-phase reaction of ethyl 2-bromoacetate with photochemically-produced hydroxyl radicals has been estimated as 1.2X10-12 cu cm/molecule-sec at 25 deg C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 14 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). A base-catalyzed second-order hydrolysis rate constant of 11 L/mole-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 8 days and 18 hours at pH values of 7 and 8, respectively(2).

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