1-(3-benzoylphenyl)ethan-1-ol

• ChemBase ID: 170543
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(cccc(c1)C(O)C)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(O)C)c1ccccc1
• InChI: InChI=1S/C15H14O2/c1-11(16)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11,16H,1H3
• InChIKey: VIGLCJZNAGRKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzoylphenyl)ethan-1-ol
• IUPAC Traditional name: 1-(3-benzoylphenyl)ethanol
• Synonyms: [3-(1-Hydroxyethyl)phenyl]phenylmethanone; α-(3-Benzoylphenyl)ethyl Alcohol; 3-(1-Hydroxyethyl)benzophenone

Database IDs

• CAS Number: 67173-18-6
• PubChem SID: 164226453
• PubChem CID: 13102751

CALCULATED PROPERTIES

• Acid pKa: 14.661723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.081824
• LogD (pH = 7.4): 3.081824
• Log P: 3.081824
• Molar Refractivity: 67.8682 cm^3
• Polarizability: 26.291319 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941995

3-(1-Hydroxyethyl)benzophenone is the photodegradation product of Ibuprofen (I40000) and Ketoprofen (K200800)in aqueous solutions.

REFERENCES

• Alapi, T., et al.: J. Photochem. Photobiol., 188, 409 (2007)
• Musa, K., et al.: Med. Chem., 50, 1735 (2007)