4-(cyanomethyl)benzamide

• ChemBase ID: 252777
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: C(=O)(c1ccc(cc1)CC#N)N
• Canonical SMILES: N#CCc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C9H8N2O/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5H2,(H2,11,12)
• InChIKey: KBUKNUOQYOMHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)benzamide
• IUPAC Traditional name: 4-(cyanomethyl)benzamide
• Synonyms: 4-(cyanomethyl)benzamide

Database IDs

• CAS Number: 114365-07-0
• MDL Number: MFCD08691132
• PubChem SID: 164308687
• PubChem CID: 16227416

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.681687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51958317
• LogD (pH = 7.4): 0.5195831
• Log P: 0.5195833
• Molar Refractivity: 45.4233 cm^3
• Polarizability: 16.684282 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.077

Product Information

• Purity: 95%