2,3,4-trimethoxyphenol

• ChemBase ID: 15990
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: c1c(c(c(c(c1)O)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)O
• InChI: InChI=1S/C9H12O4/c1-11-7-5-4-6(10)8(12-2)9(7)13-3/h4-5,10H,1-3H3
• InChIKey: OLUNIGWWQYXBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxyphenol
• IUPAC Traditional name: 2,3,4-trimethoxyphenol
• Synonyms: 2,3,4-Trimethoxyphenol

Database IDs

• CAS Number: 19676-64-3
• MDL Number: MFCD00068804
• PubChem SID: 160979297
• PubChem CID: 603577

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1962866
• Log P: 1.1966667
• Molar Refractivity: 47.4285 cm^3
• Polarizability: 18.525482 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.454922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.196662

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%