[2-(hydroxymethyl)-5-methoxyphenyl]methanol

• ChemBase ID: 287985
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: OCc1ccc(OC)cc1CO
• Canonical SMILES: OCc1cc(OC)ccc1CO
• InChI: InChI=1S/C9H12O3/c1-12-9-3-2-7(5-10)8(4-9)6-11/h2-4,10-11H,5-6H2,1H3
• InChIKey: MGCMGVSCUAVGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(hydroxymethyl)-5-methoxyphenyl]methanol
• IUPAC Traditional name: [2-(hydroxymethyl)-5-methoxyphenyl]methanol
• Synonyms: 4-Methoxy-1,2-benzenedimethanol

Database IDs

• CAS Number: 36132-95-3
• PubChem SID: 180673516
• PubChem CID: 12577527

CALCULATED PROPERTIES

• Acid pKa: 14.581418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28087503
• LogD (pH = 7.4): 0.280875
• Log P: 0.28087503
• Molar Refractivity: 46.153 cm^3
• Polarizability: 17.762363 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%