1-(4-nitrophenyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 292124
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: FC(c1cc(c2ccc([N+](=O)[O-])cc2)ccc1)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(7-5-9)17(18)19/h1-8H
• InChIKey: GZNKLBNXFDXRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(4-nitrophenyl)-3-(trifluoromethyl)benzene
• Synonyms: 4'-Nitro-3-(trifluoromethyl)-1,1'-biphenyl

Database IDs

• CAS Number: 346-99-6
• MDL Number: MFCD20529494
• PubChem SID: 180677655
• PubChem CID: 12859509

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: 24.157387 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%