3-cyanobenzamide

• ChemBase ID: 60431
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: C(=O)(c1cc(C#N)ccc1)N
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C8H6N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H2,10,11)
• InChIKey: PAQVSWFCADWSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanobenzamide
• IUPAC Traditional name: M-cyanobenzamide
• Synonyms: 3-Cyanobenzamide

Database IDs

• CAS Number: 3441-01-8
• MDL Number: MFCD00017574
• PubChem SID: 162026172
• PubChem CID: 76974

CALCULATED PROPERTIES

• Acid pKa: 13.992898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6799818
• LogD (pH = 7.4): 0.67998236
• Log P: 0.6799823
• Molar Refractivity: 40.858 cm^3
• Polarizability: 14.994781 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.478

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%