1,2-difluoro-3-nitro-5-(trifluoromethyl)benzene

• ChemBase ID: 9008
• Molecular Formular: C7H2F5NO2
• Molecular Mass: 227.088296
• Monoisotopic Mass: 227.00056941
• SMILES: c1(c(c(cc(c1)C(F)(F)F)F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1F)F)C(F)(F)F
• InChI: InChI=1S/C7H2F5NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H
• InChIKey: OADFVSQNTMBILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-3-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2-difluoro-3-nitro-5-(trifluoromethyl)benzene
• Synonyms: 3,4-Difluoro-5-nitrobenzotrifluoride 97%; 3,4-Difluoro-5-nitrobenzotrifluoride

Database IDs

• CAS Number: 101646-01-9
• MDL Number: MFCD00236668
• PubChem SID: 160972315
• PubChem CID: 2737031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0764823
• LogD (pH = 7.4): 3.0764823
• Log P: 3.0764823
• Molar Refractivity: 39.7892 cm^3
• Polarizability: 13.616092 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%