chempirical

Methyl 3-(bromomethyl)benzoate

C9H9BrO2CAS 1129-28-8229.07 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
46–47 °C
Boiling point
112–114 °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
1129-28-8
SMILES
COC(=O)c1cccc(CBr)c1
InChIKey
YUHSMQQNPRLEEJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3

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Names and synonyms

10 names
  • Benzoic acid, 3-(bromomethyl)-, methyl ester
  • m-Toluic acid, α-bromo-, methyl ester
  • m-Carbomethoxybenzyl bromide
  • Methyl α-bromo-m-toluate
  • m-(Methoxycarbonyl)benzyl bromide
  • m-(Bromomethyl)benzoic acid methyl ester
  • Methyl m-(bromomethyl)benzoate
  • 3-Methoxycarbonylbenzyl bromide
  • 3-Carbomethoxybenzyl bromide
  • 3-(Bromomethyl)benzoic acid methyl ester

Work with Methyl 3-(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

Methyl 4-(bromomethyl)benzoate2417-72-366 % similar Dimethyl isophthalate1459-93-466 % similar Methyl 3-bromobenzoate618-89-361 % similar m-Chlorobenzoic acid methyl ester2905-65-957 % similar Methyl m-fluorobenzoate455-68-557 % similar Methyl m-toluate99-36-557 % similar Methyl 3-hydroxybenzoate19438-10-955 % similar 3-Benzoylbenzyl bromide22071-24-555 % 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 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9 3-(4-Bromophenyl)propionic acid1643-30-7

Elsewhere

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