3,5-difluoro-4-nitroaniline

• ChemBase ID: 98231
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: Nc1cc(c(c(c1)F)[N+](=O)[O-])F
• Canonical SMILES: Fc1cc(N)cc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C6H4F2N2O2/c7-4-1-3(9)2-5(8)6(4)10(11)12/h1-2H,9H2
• InChIKey: RKBPGWQSTWNFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-nitroaniline
• IUPAC Traditional name: 3,5-difluoro-4-nitroaniline
• Synonyms: 3,5-Difluoro-4-nitroaniline 97%

Database IDs

• MDL Number: MFCD00456793
• PubChem SID: 162084683
• PubChem CID: 2774178

CALCULATED PROPERTIES

• Acid pKa: 18.311365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3697077
• LogD (pH = 7.4): 1.369708
• Log P: 1.369708
• Molar Refractivity: 38.5159 cm^3
• Polarizability: 13.046758 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant