2-fluoro-4-nitro-1-(trifluoromethyl)benzene

• ChemBase ID: 286826
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: FC(c1ccc([N+](=O)[O-])cc1F)(F)F
• Canonical SMILES: Fc1cc(ccc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3F4NO2/c8-6-3-4(12(13)14)1-2-5(6)7(9,10)11/h1-3H
• InChIKey: XYKVQPNHGFUXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-nitro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-4-nitro-1-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-4-nitro-1-(trifluoromethyl)benzene

Database IDs

• CAS Number: 69411-67-2
• PubChem SID: 180672357
• PubChem CID: 14941411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9337804
• LogD (pH = 7.4): 2.9337804
• Log P: 2.9337804
• Molar Refractivity: 38.5686 cm^3
• Polarizability: 13.608161 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%