6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
Basic information
- CAS
182127-95-3- Standard SMILES
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccccc2)n1- InChIKey
MWPCBJICDKVVBM-UHFFFAOYSA-N- Molecular formula
- C16H11F3N2OS
- Average molar mass
- 336.3 g/mol
- Monoisotopic mass
- 336.05441864
Names & identifiers
- Preferred name
- 6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
- IUPAC
- 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Names & synonyms
182127-95-36-methyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrileRefChem:543813992-415-76-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrileTimTec1_003990MWPCBJICDKVVBM-UHFFFAOYSA-NHMS1545F08CCG-16665STK746491AKOS000581212
Show more names
SR-01000433826SR-01000433826-16-methyl-2-((2-oxo-2-phenylethyl)thio)-4-(trifluoromethyl)nicotinonitrile6-Methyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-4-(trifluoromethyl)nicotinonitrile #Pyridine-3-carbonitrile, 4-trifluoromethyl-6-methyl-2-(2-oxo-2-phenylethylthio)-
Database identifiers
- CAS
182127-95-3- PubChem CID
- 569520
- EC Number
- 992-415-7
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 79.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 468
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%)
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Compound notes
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