N-benzyl-2-cyanoacetamide

• ChemBase ID: 34592
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1cccc(c1)CNC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NCc1ccccc1
• InChI: InChI=1S/C10H10N2O/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6,8H2,(H,12,13)
• InChIKey: JQVMRGYDSQFFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-cyanoacetamide
• IUPAC Traditional name: cyano-acetic acid benzylamide
• Synonyms: N-Benzyl-2-cyanoacetamide; N-Benzyl-2-cyano-acetamide

Database IDs

• CAS Number: 10412-93-8
• MDL Number: MFCD00461336
• PubChem SID: 160997899
• PubChem CID: 668298

CALCULATED PROPERTIES

• Acid pKa: 8.463659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8675695
• LogD (pH = 7.4): 0.8323226
• Log P: 0.8680382
• Molar Refractivity: 49.2986 cm^3
• Polarizability: 18.740454 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; 125 - 127°C
• Hydrophobicity(logP): 0.459

Safety Information

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

Product Information

• Purity: >95%; 95%