Methyl 4-bromo-3-methylbenzoate

C9H9BrO2CAS 148547-19-7229.07 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
logP
2.54Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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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 3-Bromo-4-iodobenzoic acid methyl ester249647-24-367 % 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 Methyl 4-iodo-3-methylbenzoate5471-81-864 % similar 4-Chloro-3-methylbenzoic acid methyl ester91367-05-464 % similar Methyl 4-amino-3-methylbenzoate18595-14-762 % 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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