2-chloro-N-(4-fluoro-3-nitrophenyl)propanamide

• ChemBase ID: 233619
• Molecular Formular: C9H8ClFN2O3
• Molecular Mass: 246.6228232
• Monoisotopic Mass: 246.02074803
• SMILES: [N+](=O)(c1cc(NC(=O)C(Cl)C)ccc1F)[O-]
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C9H8ClFN2O3/c1-5(10)9(14)12-6-2-3-7(11)8(4-6)13(15)16/h2-5H,1H3,(H,12,14)
• InChIKey: ZIXQXLMDSBTRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-fluoro-3-nitrophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-fluoro-3-nitrophenyl)propanamide
• Synonyms: 2-chloro-N-(4-fluoro-3-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD04626505
• PubChem SID: 164289529
• PubChem CID: 5018359

CALCULATED PROPERTIES

• Acid pKa: 12.980759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3997502
• LogD (pH = 7.4): 2.3997493
• Log P: 2.3997505
• Molar Refractivity: 57.7092 cm^3
• Polarizability: 20.678946 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%