2-(4-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile

• ChemBase ID: 39679
• Molecular Formular: C21H14FNO
• Molecular Mass: 315.3403632
• Monoisotopic Mass: 315.10594229
• SMILES: C(=O)(c1ccc(C(c2ccc(cc2)F)C#N)cc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccc(cc1)F)c1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H14FNO/c22-19-12-10-16(11-13-19)20(14-23)15-6-8-18(9-7-15)21(24)17-4-2-1-3-5-17/h1-13,20H
• InChIKey: AASRCBKEVNIKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile
• Synonyms: 2-(4-Benzoylphenyl)-2-(4-fluorophenyl)acetonitrile; 2-(Benzoylphenyl)-2-(4-fluorophenyl)acetonitrile 97%

Database IDs

• CAS Number: 446275-89-4
• MDL Number: MFCD01316984
• PubChem SID: 161002986
• PubChem CID: 2737783

CALCULATED PROPERTIES

• Acid pKa: 12.584274
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9477882
• LogD (pH = 7.4): 4.9477854
• Log P: 4.9477882
• Molar Refractivity: 91.8063 cm^3
• Polarizability: 34.739143 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C; 89-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%