Basic information
- CAS
72456-86-1- Standard SMILES
CSc1nc(C)cc(C)c1C#N- InChIKey
XKBIUWWLAZLZKL-UHFFFAOYSA-N- Molecular formula
- C9H10N2S
- Average molar mass
- 178.26 g/mol
- Monoisotopic mass
- 178.0564695
Names & identifiers
- Preferred name
- 3-Pyridinecarbonitrile, 4,6-dimethyl-2-(methylthio)-
- IUPAC
- 4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile
- English name
- 4,6-dimethyl-2-(methylsulfanyl)pyridine-3-carbonitrile
- Molecular formula
- C9H10N2S
- Molecular weight
- 178.25
Names & synonyms
72456-86-1DTXSID503503253-Pyridinecarbonitrile, 4,6-dimethyl-2-(methylthio)-RefChem:282063DTXCID703013944,6-dimethyl-2-(methylsulfanyl)pyridine-3-carbonitrile4,6-dimethyl-2-(methylthio)nicotinonitrile4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrileMLS000554879MFCD00124685Maybridge1_0061094,6-Dimethyl-2-methylsulfanyl-nicotinonitrile
Show more names
SCHEMBL6246984SCHEMBL6246985CHEMBL1368262HMS558N15HMS2305M11CCG-1467XCA45686STK024588
Database identifiers
- CAS
72456-86-1- PubChem CID
- 676604
- DTXSID
DTXSID50350325- ChEMBL
CHEMBL1368262- EC Number
- 182-726-9
- Nikkaji
- J1.751.324I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 62 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Melting point
- 168 · 168-170 °C(Solv: ethanol (64-17-5))
- Boiling point
- 306.4 · 306.4±42.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 1.54 · 1.54±0.18(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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