1,3-dichloro-5-(3-nitrophenyl)benzene

• ChemBase ID: 292126
• Molecular Formular: C12H7Cl2NO2
• Molecular Mass: 268.09548
• Monoisotopic Mass: 266.98538383
• SMILES: O=[N+](c1cc(c2cc(Cl)cc(Cl)c2)ccc1)[O-]
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H7Cl2NO2/c13-10-4-9(5-11(14)7-10)8-2-1-3-12(6-8)15(16)17/h1-7H
• InChIKey: XTBNXSKCTLZMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-(3-nitrophenyl)benzene
• IUPAC Traditional name: 1,3-dichloro-5-(3-nitrophenyl)benzene
• Synonyms: 3,5-Dichloro-3'-nitro-1,1'-biphenyl

Database IDs

• CAS Number: 859940-64-0
• PubChem SID: 180677657
• PubChem CID: 54156172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7685447
• LogD (pH = 7.4): 4.7685447
• Log P: 4.7685447
• Molar Refractivity: 67.1243 cm^3
• Polarizability: 26.870432 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%