3,4-difluoro-2-nitroaniline

• ChemBase ID: 98230
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: Nc1c(c(c(cc1)F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)ccc(c1F)F
• InChI: InChI=1S/C6H4F2N2O2/c7-3-1-2-4(9)6(5(3)8)10(11)12/h1-2H,9H2
• InChIKey: DHGFEUWOJVVCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-2-nitroaniline
• IUPAC Traditional name: 3,4-difluoro-2-nitroaniline
• Synonyms: 6-Amino-2,3-difluoronitrobenzene; 3,4-Difluoro-2-nitroaniline 97%

Database IDs

• CAS Number: 292145-76-7
• PubChem SID: 162084682
• PubChem CID: 2774176

CALCULATED PROPERTIES

• Acid pKa: 15.056845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.019708
• LogD (pH = 7.4): 2.019708
• Log P: 2.019708
• Molar Refractivity: 38.5159 cm^3
• Polarizability: 13.046712 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant