3-Bromo-4-methoxybenzoic acid

C8H7BrO3CAS 99-58-1231.04 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
Melting point
217–218 °C
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
99-58-1
SMILES
COc1ccc(C(=O)O)cc1Br
InChIKey
BBPZABXVRBFWGD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/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, 3-bromo-4-methoxy-
  • p-Anisic acid, 3-bromo-
  • 3-BromoAnisic acid
  • 3-Bromo-p-anisic acid

Work with 3-Bromo-4-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-Bromo-3-methoxybenzoic acid56256-14-577 % similar Veratric acid93-07-271 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-167 % similar 3-Amino-4-methoxybenzoic acid2840-26-865 % similar 1-(3-Bromo-4-methoxyphenyl)ethanone35310-75-965 % similar Isovanillic acid645-08-965 % similar 4-Methoxy-3-methylbenzoic acid6880-04-265 % similar 3,5-Dibromo-4-methoxybenzoic acid4073-35-264 % 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 2-Bromo-5-methoxybenzoic acid22921-68-2 5-Bromo-2-methoxybenzoic acid2476-35-9

Elsewhere

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