1-(3-chlorophenyl)-3-nitrobenzene

• ChemBase ID: 292115
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: O=[N+](c1cc(c2cccc(Cl)c2)ccc1)[O-]
• Canonical SMILES: Clc1cccc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8ClNO2/c13-11-5-1-3-9(7-11)10-4-2-6-12(8-10)14(15)16/h1-8H
• InChIKey: SPTYCUZTHDNCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-3-nitrobenzene
• IUPAC Traditional name: 1-(3-chlorophenyl)-3-nitrobenzene
• Synonyms: 3-Chloro-3'-nitro-1,1'-biphenyl

Database IDs

• CAS Number: 952-04-5
• PubChem SID: 180677646
• PubChem CID: 53978412

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: 24.987864 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%