N-cyanobenzamide

• ChemBase ID: 60595
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1cccc(c1)C(=O)NC#N
• Canonical SMILES: N#CNC(=O)c1ccccc1
• InChI: InChI=1S/C8H6N2O/c9-6-10-8(11)7-4-2-1-3-5-7/h1-5H,(H,10,11)
• InChIKey: DBFAKALHTSOYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyanobenzamide
• IUPAC Traditional name: N-cyanobenzamide
• Synonyms: N-Cyanobenzamide

Database IDs

• CAS Number: 15150-25-1
• MDL Number: MFCD00158929
• PubChem SID: 162026336
• PubChem CID: 84805

CALCULATED PROPERTIES

• Acid pKa: 10.093041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0280689
• LogD (pH = 7.4): 1.0272994
• Log P: 1.0280787
• Molar Refractivity: 40.992 cm^3
• Polarizability: 14.850923 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.315

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%