2-oxo-2-(4-phenylphenyl)acetaldehyde hydrate

• ChemBase ID: 77721
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O=C(c1ccc(cc1)c1ccccc1)C=O.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)c1ccccc1.O
• InChI: InChI=1S/C14H10O2.H2O/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11;/h1-10H;1H2
• InChIKey: MFCWKYAMCCPYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(4-phenylphenyl)acetaldehyde hydrate
• IUPAC Traditional name: 2-oxo-2-(4-phenylphenyl)acetaldehyde hydrate
• Synonyms: Biphenyl-4-glyoxal hydrate 95%; 4-BIPHENYLGLYOXAL HYDRATE

Database IDs

• CAS Number: 1145-04-6
• MDL Number: MFCD08705861
• PubChem SID: 162042591
• PubChem CID: 517491

CALCULATED PROPERTIES

• Acid pKa: 14.3182335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2677894
• LogD (pH = 7.4): 3.2677894
• Log P: 3.2677894
• Molar Refractivity: 62.4533 cm^3
• Polarizability: 25.132107 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%