3-Hydroxy-4-methoxybenzeneacetic acid

C₉H₁₀O₄CAS 1131-94-8182.18 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Phenol

Properties

Molecular formula: C₉H₁₀O₄
Molar mass: 182.18 g/mol
Exact mass: 182.0579 Da
Melting point: 122.5–124.5 °C
logP: 1.03Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed95.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1131-94-8

SMILES

COc1ccc(CC(=O)O)cc1O

InChIKey

BWXLCOBSWMQCGP-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

8 names

Benzeneacetic acid, 3-hydroxy-4-methoxy-
4-Methoxy-3-hydroxyphenylacetic acid
4-Methoxy-m-hydroxybenzenacetic acid
2-(3-Hydroxy-4-methoxyphenyl)acetic acid
Acetic acid, (3-hydroxy-4-methoxyphenyl)-
Homoisovanillic acid
Isohomovanillic acid
3-Hydroxy-4-methoxyphenylacetic acid

Work with 3-Hydroxy-4-methoxybenzeneacetic 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

Homovanillic acid306-08-178 % similar (3,4-Dimethoxyphenyl)acetic acid93-40-375 % similar 4-Methoxy-3-methylphenylacetic acid4513-73-969 % similar (3-Fluoro-4-methoxyphenyl)acetic acid452-14-269 % similar 3-Bromo-4-methoxyphenylacetic acid774-81-268 % similar 4-Ethoxy-3-methoxybenzeneacetic acid120-13-864 % similar 3,4-Dihydroxyphenylacetic acid102-32-964 % similar 3,5-Dimethoxy-4-hydroxyphenylacetic acid4385-56-262 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxymandelic acid10502-44-0 Dihydrocaffeic acid1078-61-1 3,5-Dimethoxybenzoic acid1132-21-4 5-Norbornene-2-endo,3-exo-dicarboxylic acid1200-88-0 Syringaldehyde134-96-3 2,6-Dimethoxybenzoic acid1466-76-8 2,3-Dimethoxybenzoic acid1521-38-6 4-Methoxyphenoxyacetic acid1877-75-4

Elsewhere

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