chempirical

Methyl 3-bromo-4-methylbenzoate

C9H9BrO2CAS 104901-43-1229.07 g/mol

Open in Covalent MOL file
OOBr
Aryl halideEster

Properties

Molecular formula
C9H9BrO2
Molar mass
229.07 g/mol
Exact mass
227.9786 Da
Boiling point
125–130 °C (at 0.1 Torr)
logP
2.54Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
104901-43-1
SMILES
COC(=O)c1ccc(C)c(Br)c1
InChIKey
MASRAGFWFYHMFI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3

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Names and synonyms

4 names
  • Benzoic acid, 3-bromo-4-methyl-, methyl ester
  • 3-Bromo-4-methylbenzoic acid methyl ester
  • 4-Methyl-3-bromobenzoic acid methyl ester
  • 3-Bromo-4-methylbenzenecarboxylic acid methyl ester

Work with Methyl 3-bromo-4-methylbenzoate

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 3,4-dimethylbenzoate38404-42-170 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-269 % similar Methyl 4-amino-3-bromobenzoate106896-49-565 % similar Methyl 3-bromo-4-fluorobenzoate82702-31-665 % similar Methyl 3,5-dibromo-4-methylbenzoate74896-66-563 % similar Methyl 3-amino-4-methylbenzoate18595-18-162 % similar Methyl 3-methoxy-4-methylbenzoate3556-83-062 % similar Methyl 4-bromo-3-hydroxybenzoate106291-80-961 % similar

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

Same formula

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 4-bromo-3-methylbenzoate148547-19-7 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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