2-Bromo-4,5-dimethoxybenzoic acid

C9H9BrO4CAS 6286-46-0261.07 g/mol

Open in Covalent MOL file
OOOHBrO
Aryl halideCarboxylic acidEther

Properties

Molecular formula
C9H9BrO4
Molar mass
261.07 g/mol
Exact mass
259.9684 Da
logP
2.16Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 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
6286-46-0
SMILES
COC1=C(C=C(C(=C1)C(=O)O)Br)OC
InChIKey
HWFCHCRFQWEFMU-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)

Weigh it out

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

Work with 2-Bromo-4,5-dimethoxybenzoic 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-Bromo-4-methoxy-5-(phenylmethoxy)benzoic acid24958-42-769 % similar 2,4,5-Trimethoxybenzoic acid490-64-269 % similar 2-Amino-4,5-dimethoxybenzoic acid5653-40-767 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-363 % similar 2-Hydroxy-4,5-dimethoxybenzoic acid5722-93-063 % similar 2-Bromo-5-methoxybenzoic acid22921-68-262 % similar 5-Bromo-2-methoxybenzoic acid2476-35-958 % similar 4-Bromo-3-methoxybenzoic acid56256-14-558 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-4-hydroxy-5-methoxyphenylacetic acid206559-42-4 4-Bromo-3,5-dimethoxybenzoic acid56518-42-4 3-Bromo-2,6-dimethoxybenzoic acid73219-89-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook