N-(2-chlorophenyl)-2-cyanoacetamide

• ChemBase ID: 36827
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1ccc(c(c1)Cl)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C9H7ClN2O/c10-7-3-1-2-4-8(7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
• InChIKey: QNLTWNKEBOCLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(2-chlorophenyl)-2-cyanoacetamide
• Synonyms: N-(2-Chloro-phenyl)-2-cyano-acetamide; N-(2-Chlorophenyl)-2-cyanoacetamide

Database IDs

• CAS Number: 50982-66-6
• MDL Number: MFCD00463630
• PubChem SID: 161000134
• PubChem CID: 693035

CALCULATED PROPERTIES

• Acid pKa: 9.041115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7650534
• LogD (pH = 7.4): 1.755376
• Log P: 1.7651782
• Molar Refractivity: 51.0492 cm^3
• Polarizability: 18.80826 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%