2,4,6-trimethoxybenzoic acid

• ChemBase ID: 287137
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: O=C(O)c1c(OC)cc(OC)cc1OC
• Canonical SMILES: COc1cc(OC)cc(c1C(=O)O)OC
• InChI: InChI=1S/C10H12O5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3,(H,11,12)
• InChIKey: JATAKEDDMQNPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethoxybenzoic acid
• IUPAC Traditional name: 2,4,6-trimethoxybenzoic acid
• Synonyms: 2,4,6-Trimethoxybenzoic acid; 2,4,6-Trimethoxybenzoic acid; 2,4,6-三甲氧基苯甲酸

Database IDs

• CAS Number: 570-02-5
• EC Number: 209-325-4
• MDL Number: MFCD00016497
• Beilstein Number: 1972294
• PubChem SID: 180672668
• PubChem CID: 68441

CALCULATED PROPERTIES

• Acid pKa: 3.68988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.650769
• LogD (pH = 7.4): -2.1517074
• Log P: 1.157815
• Molar Refractivity: 52.7038 cm^3
• Polarizability: 20.299494 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 158°C dec.

Safety Information

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

Product Information

• Purity: 98%