2-(2-phenylphenyl)acetonitrile

• ChemBase ID: 8549
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: c1cc(c(cc1)c1ccccc1)CC#N
• Canonical SMILES: N#CCc1ccccc1c1ccccc1
• InChI: InChI=1S/C14H11N/c15-11-10-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9H,10H2
• InChIKey: WVYPDPJNPRIPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-phenylphenyl)acetonitrile
• Synonyms: 2-Biphenylacetonitrile; 2-([1,1'-Biphenyl]-2-yl)acetonitrile

Database IDs

• CAS Number: 19853-10-2
• MDL Number: MFCD00060294
• PubChem SID: 160971856
• PubChem CID: 334101

CALCULATED PROPERTIES

• Acid pKa: 13.848712
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3161683
• LogD (pH = 7.4): 3.316168
• Log P: 3.3161683
• Molar Refractivity: 61.4811 cm^3
• Polarizability: 24.951584 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C/1mm
• Density: 1.07

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%