2-cyanobenzamide

• ChemBase ID: 295715
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1ccc(c(c1)C#N)C(=O)N
• Canonical SMILES: N#Cc1ccccc1C(=O)N
• InChI: InChI=1S/C8H6N2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H2,10,11)
• InChIKey: STQPCKPKAIRSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanobenzamide
• IUPAC Traditional name: benzamide, 2-cyano-
• Synonyms: 2-Cyanobenzamide; 2-氰基苯甲酰胺

Database IDs

• CAS Number: 17174-98-0
• EC Number: 241-224-0
• MDL Number: MFCD00014797
• PubChem SID: 180681246
• PubChem CID: 72883

CALCULATED PROPERTIES

• Acid pKa: 13.210005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6799822
• LogD (pH = 7.4): 0.6799829
• Log P: 0.6799823
• Molar Refractivity: 40.858 cm^3
• Polarizability: 14.997415 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-173°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%