4-Bromo-3,5-dimethoxybenzoic acid

C₉H₉BrO₄CAS 56518-42-4261.07 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₉H₉BrO₄
Molar mass: 261.07 g/mol
Exact mass: 259.9684 Da
logP: 2.16Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Identifiers

CAS number

56518-42-4

SMILES

COc1cc(C(=O)O)cc(OC)c1Br

InChIKey

JNFZULSIYYVRJO-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)

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

Names and synonyms

2 names

Benzoic acid, 4-bromo-3,5-dimethoxy-
3,5-Dimethoxy-4-bromobenzoic acid

Work with 4-Bromo-3,5-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

Eudesmic acid118-41-269 % similar Syringic acid530-57-467 % similar 3,5-Dimethoxy-4-methylbenzoic acid61040-81-167 % similar Veratric acid93-07-262 % similar 3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-159 % similar 3-O-Methylgallic acid3934-84-759 % similar 3-Bromo-4-methoxybenzoic acid99-58-159 % similar 3,5-Dimethoxybenzoic acid1132-21-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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