5-fluoro-N-methyl-2-nitroaniline

• ChemBase ID: 285070
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: [N+](=O)(c1c(cc(cc1)F)NC)[O-]
• Canonical SMILES: CNc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7FN2O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4,9H,1H3
• InChIKey: HDQNXIOVYVAKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-methyl-2-nitroaniline
• IUPAC Traditional name: 5-fluoro-N-methyl-2-nitroaniline
• Synonyms: 5-fluoro-N-methyl-2-nitroaniline

Database IDs

• MDL Number: MFCD16744213
• PubChem SID: 180670601
• PubChem CID: 22905774

CALCULATED PROPERTIES

• Acid pKa: 13.497272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.17871
• LogD (pH = 7.4): 2.17871
• Log P: 2.17871
• Molar Refractivity: 43.7929 cm^3
• Polarizability: 14.969852 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%