3-(2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)propanenitrile
Basic information
- CAS
175277-71-1- Standard SMILES
N#CCCn1cc(C(F)(F)F)ccc1=O- InChIKey
XPDYUFCKIKYSIY-UHFFFAOYSA-N- Molecular formula
- C9H7F3N2O
- Average molar mass
- 216.16 g/mol
- Monoisotopic mass
- 216.05104734
Names & identifiers
- Preferred name
- 3-(2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)propanenitrile
- IUPAC
- 3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanenitrile
- English name
- 1-(2-Cyanoethyl)-5-(trifluoromethyl)-2(1H)-pyridone
- Molecular formula
- C9H7F3N2O
- Molecular weight
- 216.16
Names & synonyms
175277-71-13-(2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)propanenitrile1-(2-cyanoethyl)-5-(trifluoromethyl)-2(1h)-pyridoneMFCD002042183-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanenitrile1-(2-Cyanoethyl)-5-(trifluoromethyl)pyrid-2-(1H)-one1-(2-cyanoethyl)-5-(trifluoromethyl)pyrid-2(1h)-one1-(2-cyanoethyl)-5-(trifluoromethyl)pyridin-2(1h)-one1(2H)-Pyridinepropanenitrile, 2-oxo-5-(trifluoromethyl)-3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanenitrile3-[2-oxo-5-(trifluoromethyl)hydropyridyl]propanenitrile3-[2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]propanenitrile
Show more names
1-(2-CYANOETHYL)-5-(TRIFLUOROMETHYL)-2(11-(2-Cyanoethyl)-5-(trifluoromethyl)pyrid-2-(1H)-2-Oxo-5-(trifluoromethyl)-1(2H)-pyridinepropanenitrile3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanenitrile1-(2-Cyanoethyl)-5-(trifluoromethyl)pyridin-2(1H)-one97%
Maybridge1_008640orb3030850HMS566A16DTXSID00371560Fr13274CCG-49800SBB095217AKOS008949889
Database identifiers
- CAS
175277-71-1- PubChem CID
- 2736732
- DTXSID
DTXSID00371560- EC Number
- 671-997-3
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 373
Physicochemical properties
- Melting point
- 89 °C · 89 °C
- Boiling point
- 329.4 · 329.4±42.0 °C(Predicted)
- Density
- 1.358 · 1.358±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- Solid
- pka
- -2.06 · -2.06±0.70(Predicted)
- CAS DataBase Reference
- 175277 · 175277-71-1(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37/39
- Hazard Note
- Irritant
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+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. 3 (100%)
Safety data
- hs_code
- 2933399990
- risk_code
- 20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-36/37/39
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501
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Related reactions
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Compound notes
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