1-(4-nitrophenyl)-4-(trifluoromethyl)benzene

• ChemBase ID: 292146
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: FC(c1ccc(c2ccc([N+](=O)[O-])cc2)cc1)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(18)19/h1-8H
• InChIKey: AELKRIGVTQBRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(4-nitrophenyl)-4-(trifluoromethyl)benzene
• Synonyms: 4-Nitro-4'-(trifluoromethyl)-1,1'-biphenyl

Database IDs

• CAS Number: 80245-34-7
• PubChem SID: 180677677
• PubChem CID: 11173166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.438304
• LogD (pH = 7.4): 4.438304
• Log P: 4.438304
• Molar Refractivity: 63.4884 cm^3
• Polarizability: 24.156536 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%