2-chloro-5-fluoro-4-nitroaniline

• ChemBase ID: 98224
• Molecular Formular: C6H4ClFN2O2
• Molecular Mass: 190.5595632
• Monoisotopic Mass: 189.99453328
• SMILES: [N+](=O)(c1cc(c(cc1F)N)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1F)N
• InChI: InChI=1S/C6H4ClFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2
• InChIKey: LPVHTLPXIISIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-4-nitroaniline
• IUPAC Traditional name: 2-chloro-5-fluoro-4-nitroaniline
• Synonyms: 2-Chloro-5-fluoro-4-nitroaniline 97%

Database IDs

• MDL Number: MFCD03094272
• PubChem SID: 162084676
• PubChem CID: 2773698

CALCULATED PROPERTIES

• Acid pKa: 16.306156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8310506
• LogD (pH = 7.4): 1.8310506
• Log P: 1.8310506
• Molar Refractivity: 43.1043 cm^3
• Polarizability: 15.154849 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131°C

Safety Information

• Storage Warning: Irritant