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

• ChemBase ID: 97353
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: FC(c1cc(c(cc1)[N+](=O)[O-])F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H3F4NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H
• InChIKey: OBWDPLOCTVOTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-1-nitro-4-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-4-(trifluoromethyl)nitrobenzene; 2-Fluoro-1-nitro-4-(trifluoromethyl)benzene; 3-Fluoro-4-nitrobenzotrifluoride 98%

Database IDs

• CAS Number: 402-12-0
• MDL Number: MFCD03840208
• PubChem SID: 162083963
• PubChem CID: 3722169

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: 39.5728 cm^3
• Polarizability: 13.609119 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant