2,6-difluoro-4-nitroaniline

• ChemBase ID: 29854
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: c1(cc(c(c(c1)F)N)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C6H4F2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
• InChIKey: WDFFWUVELIFAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-nitroaniline
• IUPAC Traditional name: 2,6-difluoro-4-nitroaniline
• Synonyms: 2,6-Difluoro-4-nitroaniline

Database IDs

• CAS Number: 23156-27-6
• MDL Number: MFCD03094274
• PubChem SID: 160993161
• PubChem CID: 2774175

CALCULATED PROPERTIES

• Acid pKa: 12.542039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.369708
• LogD (pH = 7.4): 1.369705
• Log P: 1.369708
• Molar Refractivity: 37.5117 cm^3
• Polarizability: 13.047504 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%