chempirical

Methyl 4-bromobenzoate

C8H7BrO2CAS 619-42-1215.05 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
Melting point
81 °C
logP
2.24Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
619-42-1
SMILES
COC(=O)c1ccc(Br)cc1
InChIKey
CZNGTXVOZOWWKM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3

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Names and synonyms

9 names
  • Benzoic acid, 4-bromo-, methyl ester
  • Benzoic acid, p-bromo-, methyl ester
  • p-Bromobenzoic acid methyl ester
  • Methyl p-bromobenzoate
  • 1-Bromo-4-(methoxycarbonyl)benzene
  • 4-Bromobenzoic acid methyl ester
  • NSC 9392
  • 4-Methoxycarbonylphenyl bromide
  • 4-Methoxycarbonyl-1-bromobenzene

Work with Methyl 4-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl terephthalate120-61-675 % similar Methyl 6-bromonaphthalene-2-carboxylate33626-98-169 % similar Methyl 3,5-dibromobenzoate51329-15-868 % similar Dimethyl 5-bromoisophthalate51760-21-568 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-567 % similar Methylparaben99-76-366 % similar Methyl 3-bromobenzoate618-89-365 % similar Methyl P-toluate99-75-262 % 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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