2,3,4-trimethoxybenzoic acid

• ChemBase ID: 69452
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: C(=O)(c1c(c(c(cc1)OC)OC)OC)O
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(=O)O
• InChI: InChI=1S/C10H12O5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
• InChIKey: HZNQSWJZTWOTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxybenzoic acid
• IUPAC Traditional name: 2,3,4-trimethoxybenzoic acid
• Synonyms: 2,3,4-Trimethoxybenzoic acid; 2,3,4-Trimethoxybenzoic acid; Asaronic acid; 2,3,4-三甲氧基苯甲酸

Database IDs

• CAS Number: 573-11-5
• EC Number: 209-350-0
• MDL Number: MFCD00002433
• Beilstein Number: 2696073
• PubChem SID: 24851397; 162035178
• PubChem CID: 11308

CALCULATED PROPERTIES

• Acid pKa: 3.8013134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54311216
• LogD (pH = 7.4): -2.103964
• Log P: 1.157815
• Molar Refractivity: 52.7038 cm^3
• Polarizability: 20.300232 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102 °C(lit.); 99-102°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 95+%; 98%; 98+%
• Linear Formula: (CH3O)3C6H2CO2H

DETAILS

Sigma Aldrich - 189790

Packaging
25 g in poly bottle