6-Methyl-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Basic information
- CAS
182127-92-0- Standard SMILES
Cc1cc(C(F)(F)F)c(C#N)c(=S)[nH]1- InChIKey
SNXNHTJMLREHDW-UHFFFAOYSA-N- Molecular formula
- C8H5F3N2S
- Average molar mass
- 218.2 g/mol
- Monoisotopic mass
- 218.01255383
Names & identifiers
- Preferred name
- 6-Methyl-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
- IUPAC
- 6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
- English name
- 2-MERCAPTO-6-METHYL-4-(TRIFLUOROMETHYL)NICOTINONITRILE
- Molecular formula
- C8H5F3N2S
- Molecular weight
- 218.2
Names & synonyms
6-methyl-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrileRefChem:543858863-769-9182127-92-02-mercapto-6-methyl-4-(trifluoromethyl)nicotinonitrile6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrileMFCD013137956-methyl-2-thioxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile6-Methyl-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-thioxo-4-(trifluoromethyl)-2-Mercapto-6-methyl-4-(trifluoromethyl)-nicotinonitrile6-methyl-2-thioxo-4-(trifluoromethyl)hydropyridine-3-carbonitrile
Show more names
AKOS BBS-000003772-Mercapto-6-methyl-4-(trifluoromethy)nicotinonitrile6-Methyl-2-thioxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-carbonitrile1,2-Dihydro-6-methyl-2-thioxo-4-(trifluoromethyl)-3-pyridinecarbonitrile3-Pyridinecarbonitrile,1,2-dihydro-6-Methyl-2-thioxo-4-(trifluoroMethyl)-1,2-dihydro-6-methyl-2-thioxo-4-((trifluoromethyl))-pyridin-3-carbonitrile
ChemDiv3_001417SCHEMBL4888217SCHEMBL19212167SNXNHTJMLREHDW-UHFFFAOYSA-DTXSID10351373HMS1477A09HMS1764K15SBB002690
Database identifiers
- CAS
182127-92-0- PubChem CID
- 698569
- DTXSID
DTXSID10351373- EC Number
- 863-769-9
- Nikkaji
- J1.057.319J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 67.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 395
Physicochemical properties
- Melting point
- 200 °C · 200 °C
- Boiling point
- 204.4 · 204.4±50.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 6.59 · 6.59±0.70(Predicted)
- Appearance
- White to yellow Solid
- CAS DataBase Reference
- 182127 · 182127-92-0
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 332 · H332-H302-H335-H312-H319-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- T
- Risk Statements
- 36 · 36/37/38-25
- Safety Statements
- 26 · 26-36/37/39-45
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
- hs_code
- 2933399990
- risk_code
- 36/37/38-25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- Hazard statements
- H332-H302-H335-H312-H319-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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