Methyl 2-bromobenzoate
Properties
- Molecular formula
- C8H7BrO2
- Molar mass
- 215.05 g/mol
- Exact mass
- 213.9629 Da
- Boiling point
- 252 °C
- logP
- 2.24Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed20% of notifiers
- H312 Harmful in contact with skin20% of notifiers
- H315 Causes skin irritation60% of notifiers
- H319 Causes serious eye irritation60% of notifiers
- H332 Harmful if inhaled20% of notifiers
- H335 May cause respiratory irritation60% of notifiers
Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
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, P501
Identifiers
CAS number
610-94-6SMILES
COC(=O)c1ccccc1BrInChIKey
SWGQITQOBPXVRC-UHFFFAOYSA-NInChI
InChI=1S/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Benzoic acid, 2-bromo-, methyl ester
- Benzoic acid, o-bromo-, methyl ester
- Methyl o-bromobenzoate
- 2-Bromobenzoic acid methyl ester
- NSC 7318
- 4-Bromo-3-benzoic acid methyl ester
Work with Methyl 2-bromobenzoate
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Dimethyl phthalate131-11-373 % similar
Methyl 3-bromo-2-hydroxybenzoate28165-45-969 % similar
3-Bromo-2-methyl-benzoic acid methyl ester99548-54-669 % similar
Methyl 3-bromo-2-fluorobenzoate206551-41-967 % similar
1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-264 % similar
Methyl 2,5-dibromobenzoate57381-43-864 % similar
Methyl 3-bromo-2-(bromomethyl)benzoate337536-14-863 % similar
Methyl 3-bromoisonicotinate59786-31-162 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
5′-Bromo-2′-hydroxyacetophenone1450-75-5
1-(3-Bromo-2-hydroxyphenyl)ethanone1836-05-1
2-Bromophenylacetic acid18698-97-0
3-Bromophenylacetic acid1878-67-7
4-Bromophenylacetic acid1878-68-8
2-Bromo-2'-hydroxyacetophenone2491-36-3
2-Bromo-1-(3-hydroxyphenyl)ethanone2491-37-4
2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-5