2,4,5-trimethoxybenzoic acid

• ChemBase ID: 70025
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: C(=O)(c1c(cc(c(c1)OC)OC)OC)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)OC
• InChI: InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: KVZUCOGWKYOPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethoxybenzoic acid
• IUPAC Traditional name: 2,4,5-trimethoxybenzoic acid
• Synonyms: Asaronic acid; 2,4,5-Trimethoxybenzoic acid; 2,4,5-Trimethoxybenzoic acid; 细辛酸; 2,4,5-三甲氧基苯甲酸

Database IDs

• CAS Number: 490-64-2
• EC Number: 207-715-9
• MDL Number: MFCD00002435
• PubChem SID: 24848369; 162035750
• PubChem CID: 10276

CALCULATED PROPERTIES

• Acid pKa: 3.772153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5712805
• LogD (pH = 7.4): -2.117135
• Log P: 1.157815
• Molar Refractivity: 52.7038 cm^3
• Polarizability: 20.298002 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.); 143-145°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; 是
• 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: 95+%; 98%; 99%
• Linear Formula: (CH3O)3C6H2CO2H

DETAILS

Sigma Aldrich - 138894

Packaging
10 g in glass bottle