2-fluoro-N-methyl-5-nitrobenzamide

• ChemBase ID: 261757
• Molecular Formular: C8H7FN2O3
• Molecular Mass: 198.1511832
• Monoisotopic Mass: 198.04407031
• SMILES: [N+](=O)(c1cc(C(=O)NC)c(cc1)F)[O-]
• Canonical SMILES: CNC(=O)c1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H7FN2O3/c1-10-8(12)6-4-5(11(13)14)2-3-7(6)9/h2-4H,1H3,(H,10,12)
• InChIKey: IGSVAMSQRNPSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09909408
• PubChem SID: 164317667
• PubChem CID: 43377394

CALCULATED PROPERTIES

• Acid pKa: 12.131115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1302482
• LogD (pH = 7.4): 1.1302412
• Log P: 1.1302483
• Molar Refractivity: 47.5742 cm^3
• Polarizability: 16.752089 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%