3-Bromo-5-methoxybenzoic acid

C8H7BrO3CAS 157893-14-6231.04 g/mol

Open in Covalent MOL file
OOOHBr
Aryl halideCarboxylic acidEther

Properties

Molecular formula
C8H7BrO3
Molar mass
231.04 g/mol
Exact mass
229.9579 Da
logP
2.16Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 7 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
157893-14-6
SMILES
COC1=CC(=CC(=C1)C(=O)O)Br
InChIKey
DMXJBCHYVUGXEH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)

Weigh it out

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Work with 3-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

3,5-Dimethoxybenzoic acid1132-21-477 % similar 5-Methoxyisophthalic acid46331-50-477 % similar 3-Chloro-5-methoxybenzoic acid82477-67-664 % similar 5-Bromo-1,3-benzenedicarboxylic acid23351-91-963 % similar 3,5-Dibromobenzoic acid618-58-663 % similar 3-Bromo-5-(trifluoromethoxy)benzoicacid453565-90-761 % similar 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-159 % similar 3,5-Dibromo-4-methoxybenzoic acid4073-35-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-bromo-3-hydroxybenzoate106291-80-9 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 2-Bromo-5-methoxybenzoic acid22921-68-2 5-Bromo-2-methoxybenzoic acid2476-35-9 Methyl 3-bromo-2-hydroxybenzoate28165-45-9

Elsewhere

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