2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile

• ChemBase ID: 97480
• Molecular Formular: C21H13BrFNO
• Molecular Mass: 394.2364232
• Monoisotopic Mass: 393.01645426
• SMILES: O=C(c1ccc(cc1)F)c1ccc(cc1)C(c1ccc(cc1)Br)C#N
• Canonical SMILES: N#CC(c1ccc(cc1)Br)c1ccc(cc1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H13BrFNO/c22-18-9-5-15(6-10-18)20(13-24)14-1-3-16(4-2-14)21(25)17-7-11-19(23)12-8-17/h1-12,20H
• InChIKey: QTSIFHDNKNOOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile
• Synonyms: 2-(4-Bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile 97%

Database IDs

• MDL Number: MFCD00792170
• PubChem SID: 162084087
• PubChem CID: 2773408

CALCULATED PROPERTIES

• Acid pKa: 12.718861
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.716541
• LogD (pH = 7.4): 5.716539
• Log P: 5.716541
• Molar Refractivity: 99.4291 cm^3
• Polarizability: 37.45526 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

• Storage Warning: Irritant