2,4-difluoro-6-nitroaniline

• ChemBase ID: 9013
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: c1c(cc(c(c1[N+](=O)[O-])N)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4F2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2
• InChIKey: WPEUQAOOZXFRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-6-nitroaniline
• IUPAC Traditional name: 2,4-difluoro-6-nitroaniline
• Synonyms: 2,4-Difluoro-6-nitroaniline; 2,4-Difluoro-6-nitroaniline 98%

Database IDs

• CAS Number: 364-30-7
• MDL Number: MFCD00034058
• PubChem SID: 160972320
• PubChem CID: 9697

CALCULATED PROPERTIES

• Acid pKa: 12.574964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.019708
• LogD (pH = 7.4): 2.0197053
• Log P: 2.019708
• Molar Refractivity: 37.5117 cm^3
• Polarizability: 13.04897 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.136

Safety Information

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

Product Information

• Purity: 95%; 98%