Methyl 5-bromo-2-methylbenzoate

C₉H₉BrO₂CAS 79669-50-4229.07 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
Melting point: 45–47 °C
logP: 2.54Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

79669-50-4

SMILES

COC(=O)c1cc(Br)ccc1C

InChIKey

FDCYLMYCHALQJR-UHFFFAOYSA-N

InChI

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

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Names and synonyms

6 names

NSC 243705
Benzoic acid, 5-bromo-2-methyl-, methyl ester
o-Toluic acid, 5-bromo-, methyl ester
Methyl 5-bromo-o-toluate
Methyl 3-bromo-6-methylbenzoate
5-Bromo-2-methylbenzoic acid methyl ester

Work with Methyl 5-bromo-2-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 2,5-dibromobenzoate57381-43-869 % similar 5-Bromo-2-hydroxybenzoic acid methyl ester4068-76-265 % similar Methyl 2-amino-5-bromobenzoate52727-57-865 % similar Methyl 2-amino-4-bromobenzoate135484-83-262 % similar Methyl 5-bromo-2-formylbenzoate1016163-89-562 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-461 % similar Methyl 4-bromo-2-(bromomethyl)benzoate78471-43-957 % similar Methyl 2-methylbenzoate89-71-457 % 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

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