3-(3-nitrophenyl)benzonitrile

• ChemBase ID: 290533
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: N#Cc1cc(c2cccc([N+](=O)[O-])c2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O2/c14-9-10-3-1-4-11(7-10)12-5-2-6-13(8-12)15(16)17/h1-8H
• InChIKey: RDDKZUGQFOXIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 192699-67-5
• PubChem SID: 180676064
• PubChem CID: 23005005

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: 24.965876 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%