Methyl 2-bromo-5-methylbenzoate

C₉H₉BrO₂CAS 90971-88-3229.07 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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

90971-88-3

SMILES

COC(=O)c1cc(C)ccc1Br

InChIKey

PYRAZCQFEMNXJA-UHFFFAOYSA-N

InChI

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

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Names and synonyms

3 names

Benzoic acid, 2-bromo-5-methyl-, methyl ester
m-Toluic acid, 6-bromo-, methyl ester
2-Bromo-5-methylbenzoic acid methyl ester

Work with Methyl 2-bromo-5-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-bromo-4-methylbenzoate87808-49-976 % similar Methyl 2,5-dibromobenzoate57381-43-869 % similar Methyl 2-bromo-5-chlorobenzoate27007-53-065 % similar Methyl 2-bromo-5-methoxybenzoate35450-36-365 % similar Methyl 2-bromo-5-fluorobenzoate6942-39-865 % similar Methyl 5-methylanthranilate18595-16-962 % similar Methyl 5-methylsalicylate22717-57-362 % similar Methyl 2-bromobenzoate610-94-662 % 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 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9

Elsewhere

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