2-Pyridinesulfonylacetonitrile
Basic information
- CAS
170449-34-0- Standard SMILES
N#CCS(=O)(=O)c1ccccn1- InChIKey
SAKACXZDAJXBCI-UHFFFAOYSA-N- Molecular formula
- C7H6N2O2S
- Average molar mass
- 182.2 g/mol
- Monoisotopic mass
- 182.01499861
Names & identifiers
- Preferred name
- 2-Pyridinesulfonylacetonitrile
- IUPAC
- 2-pyridin-2-ylsulfonylacetonitrile
- English name
- 2-Pyridinesulfonylacetonitrile
- Molecular formula
- C7H6N2O2S
- Molecular weight
- 182.2
Names & synonyms
170449-34-02-PyridinesulfonylacetonitrileDTXSID40333980RefChem:266654DTXCID80285070SAKACXZDAJXBCI-UHFFFAOYSA-N2-(Pyridin-2-ylsulfonyl)acetonitrile2-PyridinesulphonylacetonitrilePyridine-2-sulfonylacetonitrile2-pyridin-2-ylsulfonylacetonitrileMFCD00041443(Pyridin-2-ylsulfonyl)acetonitrile
Show more names
BUTTPARK 33\04-252-(2-pyridylsulphonyl)acetonitrile2-(2-pyridinylsulfonyl)acetonitrile(Pyridin-2-ylsulphonyl)acetonitrile
2-(2-pyridylsulfonyl)ethanenitrile2-(pyridine-2-sulfonyl)acetonitrile2-(2-pyridylsulfonyl)acetonitrileMaybridge1_0047272-pyridinesulfonlyacetonitrileSCHEMBL4081435HMS554O19(2-Pyridinylsulfonyl)acetonitrile
Database identifiers
- CAS
170449-34-0- PubChem CID
- 519355
- DTXSID
DTXSID40333980- EC Number
- 673-056-2
- Nikkaji
- J3.685.338G
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Melting point
- 77 · 77-79°C
- Boiling point
- 440.8 · 440.8±41.0 °C(Predicted)
- Density
- 1.356 · 1.356±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- -3.29 · -3.29±0.19(Predicted)
- Appearance
- Off-white to light yellow Solid
- CAS DataBase Reference
- 170449 · 170449-34-0(CAS DataBase Reference)
- Comptox DTXSID
- 40333980 · DTXSID40333980
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H331
- Precautionary statements
- 261 · P261-P280h-P304+P340-P311a-P405-P501a
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37
- RIDADR
- 3276 · 3276
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 3276
- hs_code
- 2933399090
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- safety_code
- 22-36/37
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H331
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P261-P280h-P304+P340-P311a-P405-P501a
Chemistry & industry
Applications
Uses(Pyridin-2-ylsulphonyl)acetonitrile is a useful reactant for the preparation of quaternary nitriles by sulfone-metal exchange and alkylation of pyridylsulfonyl nitriles.
Related reactions
22 records
Compound notes
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