Methyl 2-bromobenzoate
Basic information
- CAS
610-94-6- Standard SMILES
COC(=O)c1ccccc1Br- InChIKey
SWGQITQOBPXVRC-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2
- Average molar mass
- 215.04 g/mol
- Monoisotopic mass
- 213.96294
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
- Formal charge
- 0
- Complexity
- 147
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
- 253 °C · 253 °C
- Density
- 1.53 · 1.53
- refractive index
- 1.56 · 1.56
- Flash point
- Not applicable
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 1.532 · 1.532
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xi
- safety_code
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-bromo-, methyl ester: INACTIVE
Applications
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
Upstream raw materials
Downstream products
Related reactions
63 records
Compound notes
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