3-fluoro-2-methyl-6-nitroaniline

• ChemBase ID: 42665
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: c1(ccc(c(c1C)N)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1N)C)F
• InChI: InChI=1S/C7H7FN2O2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
• InChIKey: CRPZQUGQOPIFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 485832-96-0
• MDL Number: MFCD03787364
• PubChem SID: 162047428
• PubChem CID: 3831210

CALCULATED PROPERTIES

• Acid pKa: 14.5803175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3904274
• LogD (pH = 7.4): 2.3904274
• Log P: 2.3904274
• Molar Refractivity: 43.3407 cm^3
• Polarizability: 14.902228 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 121 °C; 118-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%