2-fluoro-3-methyl-6-nitroaniline

• ChemBase ID: 291663
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: Nc1c([N+](=O)[O-])ccc(C)c1F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1N)F)C
• InChI: InChI=1S/C7H7FN2O2/c1-4-2-3-5(10(11)12)7(9)6(4)8/h2-3H,9H2,1H3
• InChIKey: ZSDGOICOFHCJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methyl-6-nitroaniline
• IUPAC Traditional name: 2-fluoro-3-methyl-6-nitroaniline
• Synonyms: 2-Fluoro-3-methyl-6-nitroaniline

Database IDs

• CAS Number: 1261676-68-9
• MDL Number: MFCD18397069
• PubChem SID: 180677194
• PubChem CID: 70700190

CALCULATED PROPERTIES

• Acid pKa: 12.572748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3904274
• LogD (pH = 7.4): 2.3904247
• Log P: 2.3904274
• Molar Refractivity: 42.3365 cm^3
• Polarizability: 14.903759 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%