4-chloro-5-fluoro-2-nitroaniline

• ChemBase ID: 97745
• Molecular Formular: C6H4ClFN2O2
• Molecular Mass: 190.5595632
• Monoisotopic Mass: 189.99453328
• SMILES: Nc1c(cc(c(c1)F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1N)F
• InChI: InChI=1S/C6H4ClFN2O2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H,9H2
• InChIKey: IVUBVUIBVDTNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-2-nitroaniline
• IUPAC Traditional name: 4-chloro-5-fluoro-2-nitroaniline
• Synonyms: 4-Chloro-5-fluoro-2-nitroaniline; 2-Amino-5-chloro-4-fluoronitrobenzene

Database IDs

• CAS Number: 428871-64-1
• MDL Number: MFCD12828238
• PubChem SID: 162084304
• PubChem CID: 10465141

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.541776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4810507
• LogD (pH = 7.4): 2.4810507
• Log P: 2.4810507
• Molar Refractivity: 42.1001 cm^3
• Polarizability: 15.170587 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%