2-Bromo-4-methoxybenzeneacetic acid

C₉H₉BrO₃CAS 66916-99-2245.07 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₉H₉BrO₃
Molar mass: 245.07 g/mol
Exact mass: 243.9735 Da
logP: 2.08Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed87% of notifiers
H315 Causes skin irritation13% of notifiers
H319 Causes serious eye irritation13% of notifiers
H335 May cause respiratory irritation10.9% of notifiers
H400 Very toxic to aquatic life91.3% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

66916-99-2

SMILES

COc1ccc(CC(=O)O)c(Br)c1

InChIKey

XQELSBAAFMYSMG-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

3 names

Benzeneacetic acid, 2-bromo-4-methoxy-
2-Bromo-4-methoxyphenylacetic acid
2-(2-Bromo-4-methoxyphenyl)acetic acid

Work with 2-Bromo-4-methoxybenzeneacetic acid

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

2-(2,4-Dimethoxyphenyl)acetic acid6496-89-569 % similar 2-(2-Fluoro-4-methoxyphenyl)acetic acid883531-28-066 % similar 2,5-Dimethoxyphenylacetic acid1758-25-465 % similar 2-Bromo-4,5-dimethoxyphenylacetic acid4697-62-565 % similar 2-Carboxymethyl-5-methoxy-benzoic acid52962-25-164 % similar 2-Bromo-4-chlorophenylacetic acid52864-56-959 % similar 2-Bromo-4-fluorobenzeneacetic acid61150-59-259 % similar 5-Methoxyindoleacetic acid3471-31-658 % 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 Methyl 3-bromo-4-methoxybenzoate35450-37-4 6-Bromoveratraldehyde5392-10-9 2-Bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one62932-94-9

Elsewhere

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