1-[3-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase ID: 241817
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1(C(=O)C)cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H10O2/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5,10H,6H2,1H3
• InChIKey: HVDBVWZKUQYGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)phenyl]ethanone
• Synonyms: 1-[3-(hydroxymethyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD13176507
• PubChem SID: 164297727
• PubChem CID: 14995218

CALCULATED PROPERTIES

• Acid pKa: 14.815032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76354355
• LogD (pH = 7.4): 0.76354355
• Log P: 0.76354355
• Molar Refractivity: 43.2767 cm^3
• Polarizability: 16.514633 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.543

Product Information

• Purity: 95%