1-(4-chlorophenyl)-4-nitrobenzene

• ChemBase ID: 290274
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: O=[N+](c1ccc(c2ccc(Cl)cc2)cc1)[O-]
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8ClNO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H
• InChIKey: HKWAORHMKKVNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-nitrobenzene
• Synonyms: 4-Chloro-4'-nitro-1,1'-biphenyl

Database IDs

• CAS Number: 6242-97-3
• PubChem SID: 180675805
• PubChem CID: 22613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1645
• LogD (pH = 7.4): 4.1645
• Log P: 4.1645
• Molar Refractivity: 62.3195 cm^3
• Polarizability: 24.986794 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%