2,4-difluoro-5-nitroaniline

• ChemBase ID: 180091
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: Nc1c(cc(c(c1)[N+](=O)[O-])F)F
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(cc1F)F
• InChI: InChI=1S/C6H4F2N2O2/c7-3-1-4(8)6(10(11)12)2-5(3)9/h1-2H,9H2
• InChIKey: LYWNQLCSOFZLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-nitroaniline
• IUPAC Traditional name: 2,4-difluoro-5-nitroaniline
• Synonyms: 2,4-Difluoro-5-nitroaniline

Database IDs

• CAS Number: 123344-02-5
• MDL Number: MFCD04038395
• PubChem SID: 164236001
• PubChem CID: 2758312

CALCULATED PROPERTIES

• Molar Refractivity: 38.5159 cm^3
• Polarizability: 13.047325 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.345999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.369706
• LogD (pH = 7.4): 1.369708
• Log P: 1.369708

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%