3-Hydroxy-4,5-Dimethoxybenzoic Acid

HCID 74709

Notes Reactions

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Basic information

CAS: 1916-08-1
Standard SMILES: COc1cc(C(=O)O)cc(O)c1OC
InChIKey: WFIBQVFJXGQICQ-UHFFFAOYSA-N
Molecular formula: C9H10O5
Average molar mass: 198.17 g/mol
Monoisotopic mass: 198.05282342

Overview

3,4-O-Dimethylgallic acid is a trihydroxybenzoic acid.

Names & identifiers

Preferred name: 3-Hydroxy-4,5-Dimethoxybenzoic Acid
IUPAC: 3-hydroxy-4,5-dimethoxybenzoic acid
English name: 3-Hydroxy-4,5-dimethoxybenzoic acid
Molecular formula: C9H10O5
Molecular weight: 198.17

Names & synonyms

3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-13,4-Dimethoxy-5-hydroxybenzoic acid5-Hydroxyveratric acidJ6FH4N7RMWNSC-19885DTXSID90172689DMHBARefChem:536272DTXCID4095180217-630-93,4-o-dimethylgallic acid

Show more names

AKOS 227-04RARECHEM AL BE 06813,4-Dimethoxygallic acid3-Hydroxy-4,5-dimethoxybenzoicaci4,5-DIMETHOXY-3-HYDROXYBENZOIC ACIDBenzoic acid, 3-hydroxy-4,5-dimethoxy-

5-Hydroxy-3,4-dimethoxybenzoic acidMFCD000025085-Hydroxy veratric acidNSC198853-Hydroxy-4,5-dimethoxy-benzoic acidCHEBI:88603EINECS 217-630-93,4-Dimethoxy-5-hydroxy benzoic acid

Database identifiers

CAS: 1916-08-1
PubChem CID: 74709
DTXSID: DTXSID90172689
ChEMBL: CHEMBL85234
ChEBI: CHEBI:88603
UNII: J6FH4N7RMW
EC Number: 217-630-9
Nikkaji: J199.730K

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 76 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 205

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section130.13 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 197 · 197-198°C
Boiling point: 374.2 · 374.2±42.0 °C(Predicted)
Density: 1.335 · 1.335±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 4.23 · 4.23±0.10(Predicted)
BRN: 2115310 · 2115310
InChI: InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)
InChIKey: WFIBQVFJXGQICQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=C(OC)C(O)=C1
CAS DataBase Reference: 1916 · 1916-08-1(CAS DataBase Reference)
FDA UNII: 6 FH4N7RMW · J6FH4N7RMW
NIST Chemistry Reference: 3 · 3-Hydroxy-4,5-dimethoxybenzoic acid(1916-08-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.