2,3,5-trimethoxybenzoic acid

• ChemBase ID: 796173
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: c1(C(=O)O)c(c(cc(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)OC
• InChI: InChI=1S/C10H12O5/c1-13-6-4-7(10(11)12)9(15-3)8(5-6)14-2/h4-5H,1-3H3,(H,11,12)
• InChIKey: SRLTVIITBRPPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethoxybenzoic acid
• IUPAC Traditional name: 2,3,5-trimethoxybenzoic acid
• Synonyms: 2,3,5-triMethoxybenzoic acid

Database IDs

• CAS Number: 36873-96-8

CALCULATED PROPERTIES

• Acid pKa: 3.2267053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.094355
• LogD (pH = 7.4): -2.2828102
• Log P: 1.157815
• Molar Refractivity: 52.7038 cm^3
• Polarizability: 20.298517 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%