Methyl 3-bromo-4-methoxybenzoate

C₉H₉BrO₃CAS 35450-37-4245.07 g/mol

Open in Covalent MOL file

Aryl halide Ester Ether

Properties

Molecular formula: C₉H₉BrO₃
Molar mass: 245.07 g/mol
Exact mass: 243.9735 Da
logP: 2.24Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed88.6% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

35450-37-4

SMILES

COC1=C(C=C(C=C1)C(=O)OC)Br

InChIKey

ZREVPFANJBZHEU-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Methyl 3-bromo-4-methoxybenzoate 98

Work with Methyl 3-bromo-4-methoxybenzoate

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-dimethoxybenzoate2150-38-171 % similar Methyl 4-amino-3-bromobenzoate106896-49-568 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-267 % similar Methyl 3-bromo-4-methylbenzoate104901-43-165 % similar Methyl 3-amino-4-methoxybenzoate24812-90-665 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-365 % similar 1-(3-Bromo-4-methoxyphenyl)ethanone35310-75-965 % similar Methyl 3-bromo-4-hydroxybenzoate29415-97-263 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-bromo-2-methoxybenzoate139102-34-4 3-Bromo-5-ethoxy-4-hydroxybenzaldehyde3111-37-3 4-Bromo-3,5-dimethoxybenzaldehyde31558-40-4 4-Bromo-2,5-dimethoxybenzaldehyde31558-41-5 Methyl 2-bromo-5-methoxybenzoate35450-36-3 6-Bromoveratraldehyde5392-10-9 2-Bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one62932-94-9 2-Bromo-4-methoxybenzeneacetic acid66916-99-2

Elsewhere

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