5-fluoro-2-methyl-4-nitroaniline

• ChemBase ID: 796388
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: Nc1c(cc(c(c1)F)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(cc1F)N
• InChI: InChI=1S/C7H7FN2O2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,9H2,1H3
• InChIKey: RZRYLRYVZYEYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methyl-4-nitroaniline
• IUPAC Traditional name: 5-fluoro-2-methyl-4-nitroaniline
• Synonyms: 5-Fluoro-2-Methyl-4-nitroaniline

Database IDs

• CAS Number: 633327-50-1

CALCULATED PROPERTIES

• Acid pKa: 18.870405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7404233
• LogD (pH = 7.4): 1.7404274
• Log P: 1.7404274
• Molar Refractivity: 42.3365 cm^3
• Polarizability: 14.899323 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%