2,4-difluoro-N-(2-nitrophenyl)aniline

• ChemBase ID: 99230
• Molecular Formular: C12H8F2N2O2
• Molecular Mass: 250.2009264
• Monoisotopic Mass: 250.05538395
• SMILES: N(c1c(cccc1)[N+](=O)[O-])c1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H8F2N2O2/c13-8-5-6-10(9(14)7-8)15-11-3-1-2-4-12(11)16(17)18/h1-7,15H
• InChIKey: WMLCAYVRBXFGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-N-(2-nitrophenyl)aniline
• IUPAC Traditional name: 2,4-difluoro-N-(2-nitrophenyl)aniline
• Synonyms: 2,4-Difluoro-2'-nitrodiphenylamine; 2,4-Difluoro-N-(2-nitrophenyl)aniline; 2-[(2,4-Difluorophenyl)amino]nitrobenzene; 2,4-difluoro-N-(2-nitrophenyl)aniline

Database IDs

• CAS Number: 500302-20-5
• MDL Number: MFCD10567165
• PubChem SID: 162085517
• PubChem CID: 261388

CALCULATED PROPERTIES

• Acid pKa: 14.054241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9385595
• LogD (pH = 7.4): 4.9385595
• Log P: 4.9385595
• Molar Refractivity: 62.3017 cm^3
• Polarizability: 22.38376 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C; 91-93°C
• Flash Point: >110°C
• Hydrophobicity(logP): 4.59

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%