3-chloro-N-(2-fluoro-5-nitrophenyl)propanamide

• ChemBase ID: 253672
• Molecular Formular: C9H8ClFN2O3
• Molecular Mass: 246.6228232
• Monoisotopic Mass: 246.02074803
• SMILES: [N+](=O)(c1cc(NC(=O)CCCl)c(cc1)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=O)CCCl)c(cc1)F
• InChI: InChI=1S/C9H8ClFN2O3/c10-4-3-9(14)12-8-5-6(13(15)16)1-2-7(8)11/h1-2,5H,3-4H2,(H,12,14)
• InChIKey: RFQMTRNWIAOWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-fluoro-5-nitrophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-fluoro-5-nitrophenyl)propanamide
• Synonyms: 3-chloro-N-(2-fluoro-5-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD01213657
• PubChem SID: 164309582
• PubChem CID: 4063914

CALCULATED PROPERTIES

• Acid pKa: 11.6277485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0679986
• LogD (pH = 7.4): 2.0679743
• Log P: 2.067999
• Molar Refractivity: 57.9147 cm^3
• Polarizability: 20.675209 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%