N-(3-cyanophenyl)benzamide

• ChemBase ID: 69875
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: C(=O)(c1ccccc1)Nc1cc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H10N2O/c15-10-11-5-4-8-13(9-11)16-14(17)12-6-2-1-3-7-12/h1-9H,(H,16,17)
• InChIKey: UCPDMPHZMMJOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)benzamide
• IUPAC Traditional name: N-(3-cyanophenyl)benzamide
• Synonyms: N-(3-Cyanophenyl)benzamide

Database IDs

• CAS Number: 141990-91-2
• MDL Number: MFCD00451474
• PubChem SID: 162035600
• PubChem CID: 681342

CALCULATED PROPERTIES

• Acid pKa: 11.0535755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9212255
• LogD (pH = 7.4): 2.9211352
• Log P: 2.9212267
• Molar Refractivity: 67.3131 cm^3
• Polarizability: 24.76991 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%