3-(cyanomethyl)benzamide

• ChemBase ID: 259697
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: C(=O)(c1cc(CC#N)ccc1)N
• Canonical SMILES: N#CCc1cccc(c1)C(=O)N
• InChI: InChI=1S/C9H8N2O/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4H2,(H2,11,12)
• InChIKey: DPYRAILBOJTIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyanomethyl)benzamide
• IUPAC Traditional name: 3-(cyanomethyl)benzamide
• Synonyms: 3-(cyanomethyl)benzamide

Database IDs

• MDL Number: MFCD12197020
• PubChem SID: 164315607
• PubChem CID: 21105142

CALCULATED PROPERTIES

• Acid pKa: 13.374865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5195831
• LogD (pH = 7.4): 0.51958287
• Log P: 0.5195833
• Molar Refractivity: 45.4233 cm^3
• Polarizability: 16.68433 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.077

Product Information

• Purity: 95%