Methyl 2-bromobenzoate

HCID 11894CAS 610-94-6
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1ccccc1Br
InChIKey
SWGQITQOBPXVRC-UHFFFAOYSA-N
Molecular formula
C8H7BrO2
Average molar mass
215.04 g/mol
Monoisotopic mass
213.96294156

Names & identifiers

Preferred name
Methyl 2-bromobenzoate
IUPAC
methyl 2-bromobenzoate
English name
Methyl 2-bromobenzoate
Molecular formula
C8H7BrO2
Molecular weight
215.04

Names & synonyms

METHYL 2-BROMOBENZOATEMethyl-2-bromobenzoateBenzoic acid, 2-bromo-, methyl estero-Bromobenzoic acid, methyl esterNSC 7318EINECS 210-241-5DTXSID2060593Methyl obromobenzoateRefChem:157305DTXCID1042940Benzoic acid, obromo, methyl esterBenzoic acid, 2bromo, methyl ester
Show more names
Pramipexol 65Methyl2-obenzoateRARECHEM AL BF 0014Methyl 2-broMobenzoMethyl o-broMophenylMethyl 2-bromobenzoaMETHYL 2-BROMOBENZPATEMethyl2-bromobenzoate,99%
Benzoic acid, obromo, methyl ester (8CI)210-241-5InChI=1/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1HSWGQITQOBPXVRC-UHFFFAOYSA-N610-94-6Methyl o-bromobenzoate2-Bromobenzoic Acid Methyl EsterMFCD00016328

Database identifiers

CAS
610-94-6
PubChem CID
11894
DTXSID
DTXSID2060593
EC Number
210-241-5
Nikkaji
J96.120E

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
11

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Esters
SpringerMaterials PropertiesDiamagnetic susceptibility
Vapor Pressure0.02 [mmHg]
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
252 °C · 252°C
Boiling point
252 °C · 252 °C (lit.)
Density
1.532 g/mL · 1.532 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.559(lit.)
Flash point
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzoic acid, 2-bromo-, methyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

PPE
Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29163990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-bromo-, methyl ester: INACTIVE
Applications · 1 item

UsesMethyl 2-bromobenzoate under Heck reaction with acrylonitrile results in lactonization to give the benzofuran-2-one 3-(cyanomethyl)-2-coumaranone. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Related reactions

63 records
New reaction record

Linked notes

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