2,6-bis(hydroxymethyl)-4-methoxyphenol

• ChemBase ID: 60176
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: c1(cc(cc(c1O)CO)OC)CO
• Canonical SMILES: COc1cc(CO)c(c(c1)CO)O
• InChI: InChI=1S/C9H12O4/c1-13-8-2-6(4-10)9(12)7(3-8)5-11/h2-3,10-12H,4-5H2,1H3
• InChIKey: JXMWJLYIVJTAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(hydroxymethyl)-4-methoxyphenol
• IUPAC Traditional name: 2,6-bis(hydroxymethyl)-4-methoxyphenol
• Synonyms: 2,6-Bis(hydroxymethyl)-4-methoxyphenol

Database IDs

• MDL Number: MFCD01529661
• PubChem SID: 162025917
• PubChem CID: 827459

CALCULATED PROPERTIES

• Acid pKa: 10.716433
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.022692928
• LogD (pH = 7.4): -0.022898544
• Log P: -0.022690305
• Molar Refractivity: 48.1339 cm^3
• Polarizability: 18.400808 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.602

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%