2,6-difluoro-3-nitroaniline

• ChemBase ID: 98502
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: Nc1c(c(ccc1F)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)N)F
• InChI: InChI=1S/C6H4F2N2O2/c7-3-1-2-4(10(11)12)5(8)6(3)9/h1-2H,9H2
• InChIKey: NNPVREQNMNPOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25892-09-5
• MDL Number: MFCD11110684
• PubChem SID: 162084922
• PubChem CID: 21760272

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3697073
• Log P: 1.369708
• Molar Refractivity: 38.5159 cm^3
• Polarizability: 13.048483 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.2790985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.369708

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold