Methyl 3-bromobenzoate

C₈H₇BrO₂CAS 618-89-3215.05 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₈H₇BrO₂
Molar mass: 215.05 g/mol
Exact mass: 213.9629 Da
Melting point: 32 °C
Boiling point: 125 °C
logP: 2.24Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

618-89-3

SMILES

COC(=O)c1cccc(Br)c1

InChIKey

KMFJVYMFCAIRAN-UHFFFAOYSA-N

InChI

InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Benzoic acid, 3-bromo-, methyl ester
Benzoic acid, m-bromo-, methyl ester
Methyl m-bromobenzoate
3-Bromobenzoic acid, methyl ester
NSC 7319

Work with Methyl 3-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 isophthalate1459-93-475 % similar Methyl 6-bromonaphthalene-2-carboxylate33626-98-168 % similar Methyl 3,5-dibromobenzoate51329-15-867 % similar Dimethyl 5-bromoisophthalate51760-21-567 % similar Methyl 4-bromobenzoate619-42-165 % similar m-Chlorobenzoic acid methyl ester2905-65-964 % similar Methyl m-fluorobenzoate455-68-564 % similar Methyl m-toluate99-36-564 % 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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