1,2,4-triphenylbutane-1,4-dione

• ChemBase ID: 302137
• Molecular Formular: C22H18O2
• Molecular Mass: 314.37712
• Monoisotopic Mass: 314.13067982
• SMILES: c1ccc(cc1)C(CC(=O)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H18O2/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22(24)19-14-8-3-9-15-19/h1-15,20H,16H2
• InChIKey: UDJIUKWJBHQMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-triphenylbutane-1,4-dione
• IUPAC Traditional name: 1,2,4-triphenylbutane-1,4-dione
• Synonyms: 1,2,4-Triphenyl-1,4-butanedione; 1,2,4-三苯基-1,4-丁二酮

Database IDs

• CAS Number: 4441-01-4
• MDL Number: MFCD00043773
• Beilstein Number: 2056791

CALCULATED PROPERTIES

• Acid pKa: 13.168106
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7867856
• LogD (pH = 7.4): 4.7867846
• Log P: 4.7867856
• Molar Refractivity: 95.8407 cm^3
• Polarizability: 37.035442 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%