3-Bromo-4-hydroxy-5-methoxyphenylacetic acid

C9H9BrO4CAS 206559-42-4261.07 g/mol

Open in Covalent MOL file
OOHOBrOH
Aryl halideCarboxylic acidEtherPhenol

Properties

Molecular formula
C9H9BrO4
Molar mass
261.07 g/mol
Exact mass
259.9684 Da
logP
1.79Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
206559-42-4
SMILES
COC1=C(C(=CC(=C1)CC(=O)O)Br)O
InChIKey
RKJWTDZZELJFSC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO4/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,13H,4H2,1H3,(H,11,12)

Weigh it out

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

Work with 3-Bromo-4-hydroxy-5-methoxyphenylacetic 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-Dimethoxy-4-hydroxyphenylacetic acid4385-56-278 % similar 3-Bromo-4-methoxyphenylacetic acid774-81-267 % similar 3,4,5-Trimethoxyphenylacetic acid951-82-663 % similar 2-Bromo-4,5-dimethoxyphenylacetic acid4697-62-558 % similar (3,4-Dimethoxyphenyl)acetic acid93-40-357 % similar Homovanillic acid306-08-157 % similar 3-Bromo-4-hydroxy-5-methoxyphenylacetonitrile81038-44-056 % similar (3,5-Dimethoxyphenyl)acetic acid4670-10-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-3,5-dimethoxybenzoic acid56518-42-4 2-Bromo-4,5-dimethoxybenzoic acid6286-46-0 3-Bromo-2,6-dimethoxybenzoic acid73219-89-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook