2,2-dihydroxy-1-(4-phenylphenyl)ethan-1-one

• ChemBase ID: 66230
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: C(=O)(C(O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(C(=O)c1ccc(cc1)c1ccccc1)O
• InChI: InChI=1S/C14H12O3/c15-13(14(16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14,16-17H
• InChIKey: DNYMAUICCMLWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dihydroxy-1-(4-phenylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2-dihydroxy-1-(4-phenylphenyl)ethanone
• Synonyms: 4-Biphenylglyoxal hydrate

Database IDs

• CAS Number: 1145-04-6
• MDL Number: MFCD01673220
• PubChem SID: 162031969
• PubChem CID: 14364

CALCULATED PROPERTIES

• Acid pKa: 10.549975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.072127
• LogD (pH = 7.4): 2.0718238
• Log P: 2.072131
• Molar Refractivity: 64.4976 cm^3
• Polarizability: 26.259806 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%