4-(3-nitrophenyl)benzonitrile

• ChemBase ID: 290532
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: N#Cc1ccc(c2cccc([N+](=O)[O-])c2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O2/c14-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)15(16)17/h1-8H
• InChIKey: DOBQZAZMSQVKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)benzonitrile
• IUPAC Traditional name: 4-(3-nitrophenyl)benzonitrile
• Synonyms: 3'-Nitro-[1,1'-biphenyl]-4-carbonitrile

Database IDs

• CAS Number: 39117-72-1
• PubChem SID: 180676063
• PubChem CID: 12065661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4165516
• LogD (pH = 7.4): 3.4165516
• Log P: 3.4165516
• Molar Refractivity: 63.2363 cm^3
• Polarizability: 24.965523 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%