3-Chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
Basic information
- CAS
175277-46-0- Standard SMILES
NC(=S)c1ncc(C(F)(F)F)cc1Cl- InChIKey
CPVWNBFVUZXXRY-UHFFFAOYSA-N- Molecular formula
- C7H4ClF3N2S
- Average molar mass
- 240.63 g/mol
- Monoisotopic mass
- 239.9735815
Overview
3-Chloro-5-(trifluoromethyl)pyridine-2-carbothioamide is a member of pyridines.
Names & identifiers
- Preferred name
- 3-Chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
- IUPAC
- 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
- English name
- 3-Chloro-5-(trifluoromethyl)pyridine-2-thiocarboxamide
- Molecular formula
- C7H4ClF3N2S
- Molecular weight
- 240.63
Names & synonyms
175277-46-03-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide3-Chloro-5-(trifluoromethyl)pyridine-2-thiocarboxamideMFCD002058082-Pyridinecarbothioamide,3-chloro-5-(trifluoromethyl)-Maybridge1_008892C7H4ClF3N2SMLS000834989orb3218046CHEMBL1507503HMS566M04DTXSID90371539
Show more names
3-chloro-5-(trifluoromethyl)-2-pyridinecarbothioamide2-Pyridinecarbothioamide, 3-chloro-5-(trifluoromethyl)-3-Chloro-5-(trifluoromethyl)pyridine-2-thiocarBoxamide95+%3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-2-THIOCARBOXAMIDE ISO 9001：2015 REACH
CHEBI:194646HMS2797F06CCG-46441SBB099330AKOS027383219GS-1114SMR000461605DB-044186
Database identifiers
- CAS
175277-46-0- PubChem CID
- 2736701
- DTXSID
DTXSID90371539- ChEMBL
CHEMBL1507503
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 71 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 233
Experimental & physicochemical properties
Solubility30.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 131 · 131-133°C
- Boiling point
- 282.5 · 282.5±50.0 °C(Predicted)
- Density
- 1.555 · 1.555±0.06 g/cm3(Predicted)
- pka
- 11.18 · 11.18±0.29(Predicted)
- CAS DataBase Reference
- 175277 · 175277-46-0(CAS DataBase Reference)
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 22 · 22-26-36
- Hazard Note
- Irritant
- HS Code
- 2933399990 · 2933399990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933399990
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-26-36
Chemistry & industry
Additional notes
DefinitionChEBI: 3-Chloro-5-(trifluoromethyl)pyridine-2-carbothioamide is a member of pyridines.
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Compound notes
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