[3,5-bis(hydroxymethyl)phenyl]methanol

• ChemBase ID: 58861
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1(cc(cc(c1)CO)CO)CO
• Canonical SMILES: OCc1cc(CO)cc(c1)CO
• InChI: InChI=1S/C9H12O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,10-12H,4-6H2
• InChIKey: SQAMZFDWYRVIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(hydroxymethyl)phenyl]methanol
• IUPAC Traditional name: [3,5-bis(hydroxymethyl)phenyl]methanol
• Synonyms: 1,3,5-Benzenetrimethanol

Database IDs

• CAS Number: 4464-18-0
• MDL Number: MFCD01108484
• PubChem SID: 162063624
• PubChem CID: 2748048

CALCULATED PROPERTIES

• Acid pKa: 14.460174
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.32880348
• LogD (pH = 7.4): -0.3288035
• Log P: -0.32880348
• Molar Refractivity: 46.5057 cm^3
• Polarizability: 17.701414 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%