1-nitro-4-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene

• ChemBase ID: 100816
• Molecular Formular: C14H6F6N2O4
• Molecular Mass: 380.1988592
• Monoisotopic Mass: 380.023176
• SMILES: FC(c1cc(ccc1[N+](=O)[O-])c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(F)(F)F)c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H6F6N2O4/c15-13(16,17)9-5-7(1-3-11(9)21(23)24)8-2-4-12(22(25)26)10(6-8)14(18,19)20/h1-6H
• InChIKey: XTBWIABPTZDUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-nitro-4-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
• Synonyms: 3,3'-Bis(trifluoromethyl)-4,4'-dinitrobiphenyl; 4,4'-Dinitro-3,3'-bis(trifluoromethyl)-1,1'-biphenyl

Database IDs

• CAS Number: 363-95-1
• MDL Number: MFCD08282786
• PubChem SID: 162086651
• PubChem CID: 12353998

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2561364
• LogD (pH = 7.4): 5.2561364
• Log P: 5.2561364
• Molar Refractivity: 75.7826 cm^3
• Polarizability: 27.749172 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%