CAS 3042-81-7 Benzeneacetic acid, alpha-bromo-, methyl ester (HCID 137806)

Substructure search Find similar structures

Basic information

CAS: 3042-81-7
Standard SMILES: COC(=O)C(Br)c1ccccc1
InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol
Monoisotopic mass: 227.97859

Names & identifiers

Preferred name: Benzeneacetic acid, alpha-bromo-, methyl ester
IUPAC: methyl 2-bromo-2-phenylacetate
English name: Methyl alpha-bromophenylacetate
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

3042-81-7methyl 2-bromo-2-phenylacetateBenzeneacetic acid, alpha-bromo-, methyl esterDTXSID501268424NSC 243708RefChem:562915DTXCID801699056608-480-9Methyl alpha-bromophenylacetateMethyl Bromo(phenyl)acetateMethyl bromophenylacetate37167-62-7

Show more names

Methyl α-BromophenylacetateMethyl α-altropyranoside(2RS,3RS)-α-L-LyxopyranosideMethyl α-broMo acid-Bromophenylacetate-Cyclopentylmandelate4-(Methoxy-d3)-αMethylbromophenylacetate

Methylalpha-bromophenylacetateMFCD00013535methyl a-bromophenylacetatealpha-Bromophenylacetic Acid Methyl EsterMethyl .alpha.-bromophenylacetateMethyl .alpha.-bromo-.alpha.-phenylacetatemethyl 2-phenyl-2-bromoacetatePhenyl-bromessigsaure-methylester

Database identifiers

CAS: 3042-81-7
PubChem CID: 137806
DTXSID: DTXSID501268424
EC Number: 608-480-9

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 113 °C3 · 113 °C3 mm Hg(lit.)
Density: 1.46 g/mL · 1.46 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.554
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Light orange to Yellow
BRN: 1102743 · 1102743
InChI: 1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N
SMILES: COC(=O)C(Br)c1ccccc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 3 notifications to the ECHA C&L Inventory.；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. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29163990
risk_code: 36/37/38-34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/39-45-36/37/39
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)

Chemistry & industry

Applications · 2 items

UsesMethyl α-bromophenylacetate may be used as initiator during ESR study of atom transfer radical polymerization (ATRP) of methyl methacrylate (MMA) and ethylene glycol dimethacrylate (EGDMA). It may be used as reagent in the homopolymerization of MMA in supercritical carbon dioxide.

General DescriptionMethyl α-bromophenylacetate is an ester. Palladium catalyzed homocoupling reaction of methyl α-bromophenylacetate with 3,5-dimethyl phenyl boronic acid is reported.