chempirical

Methyl 4-(bromomethyl)benzoate

C9H9BrO2CAS 2417-72-3229.07 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C9H9BrO2
Molar mass
229.07 g/mol
Exact mass
227.9786 Da
Melting point
54–55 °C
Boiling point
115–117 °C (at 3 Torr)
logP
2.37Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
2417-72-3
SMILES
COC(=O)c1ccc(CBr)cc1
InChIKey
NLWBJPPMPLPZIE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3

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Names and synonyms

12 names
  • Benzoic acid, 4-(bromomethyl)-, methyl ester
  • p-Toluic acid, α-bromo-, methyl ester
  • Methyl p-(bromomethyl)benzoate
  • p-(Bromomethyl)benzoic acid methyl ester
  • p-(Carbomethoxy)benzyl bromide
  • Methyl α-bromo-p-toluate
  • p-(Methoxycarbonyl)benzyl bromide
  • 4-(Carbomethoxy)benzyl bromide
  • α-Bromo-p-toluic acid methyl ester
  • 4-(Bromomethyl)benzoic acid methyl ester
  • 4-(Methoxycarbonyl)benzyl bromide
  • NSC 83959

Work with Methyl 4-(bromomethyl)benzoate

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 terephthalate120-61-667 % similar Ethyl 4-bromomethylbenzoate26496-94-665 % similar Methyl 4-(chloromethyl)benzoate34040-64-764 % similar Methyl 4-(hydroxymethyl)benzoate6908-41-464 % similar tert-Butyl 4-(bromomethyl)benzoate108052-76-263 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-560 % similar Methyl 6-(bromomethyl)nicotinate131803-48-059 % similar Methyl 4-bromobenzoate619-42-159 % similar

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

Same formula

Methyl 3-bromo-4-methylbenzoate104901-43-1 2-(4-Bromophenyl)-1,3-dioxolane10602-01-4 Methyl 3-(bromomethyl)benzoate1129-28-8 Methyl 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(4-Bromophenyl)propionic acid1643-30-7 2-(3-Bromophenyl)-1,3-dioxolane17789-14-9

Elsewhere

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