N-ethyl-2,3-difluoro-6-nitroaniline

• ChemBase ID: 290224
• Molecular Formular: C8H8F2N2O2
• Molecular Mass: 202.1581264
• Monoisotopic Mass: 202.05538395
• SMILES: O=[N+](c1c(c(F)c(F)cc1)NCC)[O-]
• Canonical SMILES: CCNc1c(ccc(c1F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H8F2N2O2/c1-2-11-8-6(12(13)14)4-3-5(9)7(8)10/h3-4,11H,2H2,1H3
• InChIKey: OQZJPLHCMMMQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,3-difluoro-6-nitroaniline
• IUPAC Traditional name: N-ethyl-2,3-difluoro-6-nitroaniline
• Synonyms: N-Ethyl-2,3-difluoro-6-nitroaniline

Database IDs

• CAS Number: 1248209-18-8
• PubChem SID: 180675755
• PubChem CID: 54759079

CALCULATED PROPERTIES

• Acid pKa: 11.352985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6782193
• LogD (pH = 7.4): 2.678174
• Log P: 2.67822
• Molar Refractivity: 47.7537 cm^3
• Polarizability: 16.61658 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%