4-fluoro-2-methyl-6-nitroaniline

• ChemBase ID: 43093
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: c1c(cc(c(c1[N+](=O)[O-])N)C)F
• Canonical SMILES: Fc1cc(C)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7FN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
• InChIKey: RQJZBCXRJPJGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methyl-6-nitroaniline
• IUPAC Traditional name: 4-fluoro-2-methyl-6-nitroaniline
• Synonyms: 4-Fluoro-2-methyl-6-nitroaniline; 2-Amino-5-fluoro-3-nitrotoluene; 2-Amino-5-fluoro-3-methyl-1-nitrobenzene

Database IDs

• CAS Number: 147285-87-8
• MDL Number: MFCD09152778
• PubChem SID: 162047856
• PubChem CID: 10374842

CALCULATED PROPERTIES

• Acid pKa: 15.918112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.390427
• LogD (pH = 7.4): 2.3904274
• Log P: 2.3904274
• Molar Refractivity: 43.3407 cm^3
• Polarizability: 14.901586 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 115 °C; 98-100°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%