Methyl 4-bromo-3-methylbenzoate

C₉H₉BrO₂CAS 148547-19-7229.07 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₉BrO₂
Molar mass: 229.07 g/mol
Exact mass: 227.9786 Da
logP: 2.54Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

148547-19-7

SMILES

CC1=C(C=CC(=C1)C(=O)OC)Br

InChIKey

GTZTYNPAPQKIIR-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3

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Work with Methyl 4-bromo-3-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 Ethyl 4-bromo-3-methylbenzoate160313-69-966 % similar Methyl 4-bromo-3-hydroxybenzoate106291-80-965 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-264 % similar 4-Chloro-3-methylbenzoic acid methyl ester91367-05-464 % similar Methyl 4-amino-3-methylbenzoate18595-14-762 % similar Methyl 4-amino-3-bromobenzoate106896-49-561 % similar Methyl 3-bromo-4-fluorobenzoate82702-31-661 % 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-(2-Bromophenyl)propionic acid15115-58-9 3-(4-Bromophenyl)propionic acid1643-30-7

Elsewhere

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