2-(diphenylphosphoroso)acetonitrile

• ChemBase ID: 113356
• Molecular Formular: C14H12NOP
• Molecular Mass: 241.224941
• Monoisotopic Mass: 241.06565064
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)CC#N
• Canonical SMILES: N#CCP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H12NOP/c15-11-12-17(16,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,12H2
• InChIKey: WQRCIUPMYHQSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphoroso)acetonitrile
• IUPAC Traditional name: 2-(diphenylphosphoroso)acetonitrile
• Synonyms: (Diphenyl-phosphinoyl)-acetonitrile

Database IDs

• CAS Number: 23040-22-4
• MDL Number: MFCD00444258
• PubChem SID: 162097891
• PubChem CID: 1542448

CALCULATED PROPERTIES

• Acid pKa: 10.213341
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4527917
• LogD (pH = 7.4): 2.4521365
• Log P: 2.4528
• Molar Refractivity: 68.3521 cm^3
• Polarizability: 26.865038 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.965

Product Information

• Purity: 95+%