4-fluoro-2-nitro-5-(trifluoromethyl)aniline

• ChemBase ID: 68628
• Molecular Formular: C7H4F4N2O2
• Molecular Mass: 224.1124728
• Monoisotopic Mass: 224.02089026
• SMILES: C(c1c(cc(c(c1)N)[N+](=O)[O-])F)(F)(F)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(cc1C(F)(F)F)N
• InChI: InChI=1S/C7H4F4N2O2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H,12H2
• InChIKey: WOSGMZUIHAFPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-nitro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-fluoro-2-nitro-5-(trifluoromethyl)aniline
• Synonyms: 5-Amino-2-fluoro-4-nitrobenzotrifluoride; 5-Amino-2-fluoro-4-nitrobenzotrifluoride 97%

Database IDs

• CAS Number: 179062-05-6
• MDL Number: MFCD03094267
• PubChem SID: 162034358
• PubChem CID: 2737686

CALCULATED PROPERTIES

• Acid pKa: 14.638303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7548544
• LogD (pH = 7.4): 2.7548544
• Log P: 2.7548544
• Molar Refractivity: 43.269 cm^3
• Polarizability: 14.786975 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%