chempirical

Methyl 2-bromobenzoate

C8H7BrO2CAS 610-94-6215.05 g/mol

Open in Covalent MOL file
OOBr
Aryl halideEster

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

Identifiers

CAS number
610-94-6
SMILES
COC(=O)c1ccccc1Br
InChIKey
SWGQITQOBPXVRC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3

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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 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-264 % similar Methyl 2,5-dibromobenzoate57381-43-864 % similar Methyl 2-bromo-4-methylbenzoate87808-49-962 % similar Methyl 2-bromo-5-methylbenzoate90971-88-362 % similar Methyl 2-methylbenzoate89-71-461 % similar Ethyl 2-bromobenzoate6091-64-161 % similar Methyl 2-bromo-5-methoxybenzoate35450-36-360 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5′-Bromo-2′-hydroxyacetophenone1450-75-5 2-Bromophenylacetic acid18698-97-0 3-Bromophenylacetic acid1878-67-7 4-Bromophenylacetic acid1878-68-8 2-Bromo-1-(2-hydroxyphenyl)ethanone2491-36-3 2-Bromo-1-(3-hydroxyphenyl)ethanone2491-37-4 2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-5 5-Bromo-2-methoxybenzaldehyde25016-01-7

Elsewhere

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