2-Bromo-5-methoxybenzoic acid

C₈H₇BrO₃CAS 22921-68-2231.04 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₇BrO₃
Molar mass: 231.04 g/mol
Exact mass: 229.9579 Da
Melting point: 161–162 °C
logP: 2.16Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed55.6% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage55.6% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation44.4% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 18 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22921-68-2

SMILES

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

InChIKey

ODHJOROUCITYNF-UHFFFAOYSA-N

InChI

InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 2-bromo-5-methoxy-
m-Anisic acid, 6-bromo-
5-Methoxy-2-bromobenzoic acid
2-Bromo-5-(methyloxy)benzoic acid

Work with 2-Bromo-5-methoxybenzoic 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

4-Methoxyphthalic acid1885-13-871 % similar 2,5-Dimethoxybenzoic acid2785-98-067 % similar 5-Methoxysalicylic acid2612-02-465 % similar 5-Methoxyanthranilic acid6705-03-965 % similar Methyl 2-bromo-5-methoxybenzoate35450-36-363 % similar 2-Fluoro-5-methoxybenzoic acid367-83-963 % similar 2-Bromo-5-methoxybenzoyl chloride56658-04-963 % similar 2-Chloro-5-methoxybenzoic acid6280-89-363 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-bromo-3-hydroxybenzoate106291-80-9 3-Bromo-5-methoxybenzoic acid157893-14-6 2-(4-Bromophenoxy)acetic acid1878-91-7 O-Bromophenoxyacetic acid1879-56-7 Methyl 5-bromo-3-hydroxybenzoate192810-12-1 6-Bromo-2-hydroxy-3-methoxybenzaldehyde20035-41-0 5-Bromo-2-methoxybenzoic acid2476-35-9 Methyl 3-bromo-2-hydroxybenzoate28165-45-9

Elsewhere

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