2-(pyridine-2-sulfonyl)acetonitrile

• ChemBase ID: 82365
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: S(=O)(=O)(c1ncccc1)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C7H6N2O2S/c8-4-6-12(10,11)7-3-1-2-5-9-7/h1-3,5H,6H2
• InChIKey: SAKACXZDAJXBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-2-sulfonyl)acetonitrile
• IUPAC Traditional name: 2-(pyridine-2-sulfonyl)acetonitrile
• Synonyms: 2-(2-pyridylsulphonyl)acetonitrile; 2-Pyridinesulfonylacetonitrile; 2-吡啶磺酰乙腈

Database IDs

• CAS Number: 170449-34-0
• EC Number: 000-000-0
• MDL Number: MFCD00041443
• PubChem SID: 162069484
• PubChem CID: 519355

CALCULATED PROPERTIES

• Acid pKa: 16.32254
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18283927
• LogD (pH = 7.4): 0.18283929
• Log P: 0.18283929
• Molar Refractivity: 43.0331 cm^3
• Polarizability: 17.16748 Å^3
• Polar Surface Area: 70.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%