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

• ChemBase ID: 67326
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: C(c1c(cc(cc1)F)[N+](=O)[O-])(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H3F4NO2/c8-4-1-2-5(7(9,10)11)6(3-4)12(13)14/h1-3H
• InChIKey: RYWITRIDDKRWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 182289-81-2
• MDL Number: MFCD07782061
• PubChem SID: 162033062
• PubChem CID: 11608164

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: 13.609658 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%