1-nitro-3-(3-nitrophenyl)benzene

• ChemBase ID: 111777
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: [O-][N+](=O)c1cccc(c1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O4/c15-13(16)11-5-1-3-9(7-11)10-4-2-6-12(8-10)14(17)18/h1-8H
• InChIKey: CCHRVFZBKRIKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-(3-nitrophenyl)benzene
• IUPAC Traditional name: 1-nitro-3-(3-nitrophenyl)benzene
• Synonyms: 3,3'-DINITROBIPHENYL

Database IDs

• CAS Number: 958-96-3
• PubChem SID: 162096804
• PubChem CID: 70395

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5004396
• LogD (pH = 7.4): 3.5004396
• Log P: 3.5004396
• Molar Refractivity: 65.8436 cm^3
• Polarizability: 24.993418 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199°C

DETAILS

MP Biomedicals - 05220895

MP Biomedicals Rare Chemical collection