1-[2-(hydroxymethyl)phenyl]ethan-1-ol

• ChemBase ID: 246335
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1(c(CO)cccc1)C(O)C
• Canonical SMILES: OCc1ccccc1C(O)C
• InChI: InChI=1S/C9H12O2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5,7,10-11H,6H2,1H3
• InChIKey: XVKYPJPUAOOGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(hydroxymethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[2-(hydroxymethyl)phenyl]ethanol
• Synonyms: 1-[2-(hydroxymethyl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD07776856
• PubChem SID: 164302245
• PubChem CID: 576911

CALCULATED PROPERTIES

• Acid pKa: 14.509544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8551213
• LogD (pH = 7.4): 0.85512125
• Log P: 0.8551213
• Molar Refractivity: 44.1086 cm^3
• Polarizability: 17.077084 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.325

Product Information

• Purity: 95%