2-fluoro-1-nitro-3-(trifluoromethyl)benzene

• ChemBase ID: 69246
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: C(c1c(c(ccc1)[N+](=O)[O-])F)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C7H3F4NO2/c8-6-4(7(9,10)11)2-1-3-5(6)12(13)14/h1-3H
• InChIKey: PGKWPKDZNHZBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61324-97-8
• MDL Number: MFCD08532487
• PubChem SID: 162034974
• PubChem CID: 23340645

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: 13.608931 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%