N-(3-chloro-4-fluorophenyl)-2-cyanoacetamide

• ChemBase ID: 164243
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: c1c(c(cc(c1)NC(=O)CC#N)Cl)F
• Canonical SMILES: N#CCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H6ClFN2O/c10-7-5-6(1-2-8(7)11)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
• InChIKey: KRDXNYGEOLWCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-2-cyanoacetamide
• Synonyms: N-(3-Chloro-4-fluorophenyl)-2-cyano-acetamide; N-(3-Chloro-4-fluorophenyl)-2-cyanoacetamide; N-(3-Chloro-4-fluoro-phenyl)-2-cyano-acetamide

Database IDs

• CAS Number: 219529-31-4
• MDL Number: MFCD00116883
• PubChem SID: 162258378
• PubChem CID: 737516

CALCULATED PROPERTIES

• Acid pKa: 9.05241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9077585
• LogD (pH = 7.4): 1.8983265
• Log P: 1.9078801
• Molar Refractivity: 51.2656 cm^3
• Polarizability: 18.599417 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Tetrahydrofuran
• Apperance: Yellow Solid
• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%