4-fluoro-N-methyl-2-nitroaniline

• ChemBase ID: 7235
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: c1c(cc(c(c1)NC)[N+](=O)[O-])F
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C7H7FN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3
• InChIKey: QELGNVHWXQYICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-methyl-2-nitroaniline
• IUPAC Traditional name: 4-fluoro-N-methyl-2-nitroaniline
• Synonyms: N-Methyl-4-fluoro-2-nitroaniline; 4-fluoro-N-methyl-2-nitroaniline; 4-Fluoro-2-nitro-N-methylaniline

Database IDs

• CAS Number: 704-05-2
• MDL Number: MFCD00792440
• PubChem SID: 160970542
• PubChem CID: 2774662

CALCULATED PROPERTIES

• Acid pKa: 14.964332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1787097
• LogD (pH = 7.4): 2.17871
• Log P: 2.17871
• Molar Refractivity: 43.7929 cm^3
• Polarizability: 14.970385 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%