3-chloro-2,4-difluoro-6-nitroaniline

• ChemBase ID: 94981
• Molecular Formular: C6H3ClF2N2O2
• Molecular Mass: 208.5500264
• Monoisotopic Mass: 207.98511147
• SMILES: Fc1c(c(cc(c1Cl)F)[N+](=O)[O-])N
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1Cl)F)N
• InChI: InChI=1S/C6H3ClF2N2O2/c7-4-2(8)1-3(11(12)13)6(10)5(4)9/h1H,10H2
• InChIKey: LXZZOYWXUAYAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4-difluoro-6-nitroaniline
• IUPAC Traditional name: 3-chloro-2,4-difluoro-6-nitroaniline
• Synonyms: 3-Chloro-2,4-difluoro-6-nitroaniline

Database IDs

• PubChem SID: 162104933
• PubChem CID: 10656001

CALCULATED PROPERTIES

• Acid pKa: 12.537154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6237526
• LogD (pH = 7.4): 2.6237497
• Log P: 2.6237526
• Molar Refractivity: 43.3207 cm^3
• Polarizability: 15.109452 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant