3-O-Methylgallic acid

C₈H₈O₅CAS 3934-84-7184.15 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Phenol

Properties

Molecular formula: C₈H₈O₅
Molar mass: 184.15 g/mol
Exact mass: 184.0372 Da
Melting point: 220 °C
logP: 0.80Crippen estimate
Polar surface area: 87.0 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

3934-84-7

SMILES

COc1cc(C(=O)O)cc(O)c1O

InChIKey

KWCCUYSXAYTNKA-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

10 names

Benzoic acid, 3,4-dihydroxy-5-methoxy-
Protocatechuic acid, 5-methoxy-
3,4-Dihydroxy-5-methoxybenzoic acid
3-Methoxygallic acid
4,5-Dihydroxy-m-anisic acid
4,5-Dihydroxy-3-methoxybenzoic acid
3-Methoxy-4,5-dihydroxybenzoic acid
5-Methoxygallic acid
5-Hydroxyvanillic acid
Gallic acid 3-methyl ether

Work with 3-O-Methylgallic 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

Syringic acid530-57-481 % similar 3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-172 % similar 3-Chloro-4-hydroxy-5-methoxybenzoic acid62936-23-668 % similar Gallic acid149-91-766 % similar Vanillic acid121-34-665 % similar Isovanillic acid645-08-965 % similar Eudesmic acid118-41-263 % similar 3,5-Dimethoxy-4-methylbenzoic acid61040-81-161 % similar

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

Same formula

(±)-3,4-Dihydroxymandelic acid14883-87-5 Methyl 2,4,6-trihydroxybenzoate3147-39-5 2,5-Dimethyl 2,5-furandicarboxylate4282-32-0 Methyl gallate99-24-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook