2,3,4,5-tetrafluoro-6-nitroaniline

• ChemBase ID: 9803
• Molecular Formular: C6H2F4N2O2
• Molecular Mass: 210.0858928
• Monoisotopic Mass: 210.00524019
• SMILES: c1(c(c(c(c(c1F)N)[N+](=O)[O-])F)F)F
• Canonical SMILES: [O-][N+](=O)c1c(N)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C6H2F4N2O2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9/h11H2
• InChIKey: ZXGOZLMDKSUORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrafluoro-6-nitroaniline
• IUPAC Traditional name: 2,3,4,5-tetrafluoro-6-nitroaniline
• Synonyms: 2-Nitrotetrafluoroaniline; 2-Nitrotetrafluoroaniline 97%

Database IDs

• MDL Number: MFCD00278791
• PubChem SID: 160973110
• PubChem CID: 2775760

CALCULATED PROPERTIES

• Acid pKa: 11.660997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3051114
• LogD (pH = 7.4): 2.3050895
• Log P: 2.305112
• Molar Refractivity: 38.9487 cm^3
• Polarizability: 12.9822445 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false