4-cyanobenzamide

• ChemBase ID: 253378
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: C(=O)(c1ccc(C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C8H6N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H2,10,11)
• InChIKey: FUKWTMJZHKZKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanobenzamide
• IUPAC Traditional name: P-cyanobenzamide
• Synonyms: p-Cyanobenzamide; 4-Cyanobenzamide; 4-cyanobenzamide; 4-氰基苯甲酰胺

Database IDs

• CAS Number: 3034-34-2
• EC Number: 221-223-1
• MDL Number: MFCD00017133
• PubChem SID: 164309288
• PubChem CID: 76427

CALCULATED PROPERTIES

• Acid pKa: 14.089332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67998177
• LogD (pH = 7.4): 0.67998236
• Log P: 0.6799823
• Molar Refractivity: 40.858 cm^3
• Polarizability: 14.994906 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-228°C
• Hydrophobicity(logP): 0.478

Safety Information

• RTECS: CV2484500
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%