3-hydroxy-4,5-dimethoxybenzoic acid

• ChemBase ID: 302001
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: COc1cc(cc(c1OC)O)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)O)C(=O)O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3-hydroxy-4,5-dimethoxybenzoic acid
• Synonyms: 3,4-Dimethoxy-5-hydroxybenzoic acid; 5-Hydroxyveratric acid; 5-Hydroxy-3,4-dimethoxybenzoic acid; 5-羟基-3,4-二甲氧基苯甲酸

Database IDs

• CAS Number: 1916-08-1
• EC Number: 217-630-9
• MDL Number: MFCD00002508
• Beilstein Number: 2115310

CALCULATED PROPERTIES

• Acid pKa: 3.9234638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57117933
• LogD (pH = 7.4): -2.1904542
• Log P: 1.0119209
• Molar Refractivity: 48.2215 cm^3
• Polarizability: 18.410353 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-197°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%