2-hydroxy-1,2-diphenylpropan-1-one

• ChemBase ID: 302044
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: CC(c1ccccc1)(C(=O)c1ccccc1)O
• Canonical SMILES: O=C(C(c1ccccc1)(O)C)c1ccccc1
• InChI: InChI=1S/C15H14O2/c1-15(17,13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,17H,1H3
• InChIKey: DIVXVZXROTWKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,2-diphenylpropan-1-one
• IUPAC Traditional name: 2-hydroxy-1,2-diphenylpropan-1-one
• Synonyms: alpha-Methylbenzoin; alpha-Hydroxy-alpha-methylbenzyl phenyl ketone; α-羟基-α-甲苄基甲苯酮

Database IDs

• CAS Number: 5623-26-7
• MDL Number: MFCD00051804
• Beilstein Number: 2049961

CALCULATED PROPERTIES

• Acid pKa: 12.509234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0828404
• LogD (pH = 7.4): 3.082837
• Log P: 3.0828407
• Molar Refractivity: 67.2342 cm^3
• Polarizability: 26.124836 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%