N-[(4-chlorophenyl)methyl]-2-cyanoacetamide

• ChemBase ID: 44243
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: N#CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: N#CCC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClN2O/c11-9-3-1-8(2-4-9)7-13-10(14)5-6-12/h1-4H,5,7H2,(H,13,14)
• InChIKey: UKKHUKFEKBKULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-2-cyanoacetamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-2-cyanoacetamide
• Synonyms: N-(4-Chlorobenzyl)-2-cyanoacetamide

Database IDs

• CAS Number: 66158-49-4
• MDL Number: MFCD00955059
• PubChem SID: 162049006
• PubChem CID: 690673

CALCULATED PROPERTIES

• Acid pKa: 8.263973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4713703
• LogD (pH = 7.4): 1.4191542
• Log P: 1.4720829
• Molar Refractivity: 54.1034 cm^3
• Polarizability: 20.633074 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%