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

• ChemBase ID: 246157
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1(c(CCO)cccc1)CO
• Canonical SMILES: OCCc1ccccc1CO
• InChI: InChI=1S/C9H12O2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4,10-11H,5-7H2
• InChIKey: LXZAAAUGPREPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19300992
• PubChem SID: 164302067
• PubChem CID: 239024

CALCULATED PROPERTIES

• Acid pKa: 14.94929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7272075
• LogD (pH = 7.4): 0.7272075
• Log P: 0.7272075
• Molar Refractivity: 44.4448 cm^3
• Polarizability: 17.00436 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%