ChemicalBook--->CAS DataBase List--->358780-13-9

358780-13-9

358780-13-9 Structure

358780-13-9 Structure
IdentificationMore
[Name]

6-(TRIFLUOROMETHYL)NICOTINOYL CHLORIDE
[CAS]

358780-13-9
[Synonyms]

6-(TRIFLUOROMETHYL)NICOTINOYL CHLORIDE
6-(TRIFLUOROMETHYL)NICOTINYL CHLORIDE
3-Pyridinecarbonyl chloride, 6-(trifluoromethyl)-(9CI)
6-(TRIFLUOROMETHYL)NICOTINOYLCHLORIDEUNNUMBER3265,CLASS8,PACKINGGROUP3
6-(Trifluoromethyl)nicotinoyl chloride 98%
6-(Trifluoromethyl)nicotinoylchloride98%
[Molecular Formula]

C7H3ClF3NO
[MDL Number]

MFCD01862645
[Molecular Weight]

209.55
[MOL File]

358780-13-9.mol
Questions And AnswerBack Directory
[Synthesis]

Synthetic route of 6-(TRIFLUOROMETHYL)NICOTINOYL CHLORIDE

Using a syringe, 6-(trifluoromethyl)nicotinic acid (45 g, 235.5 mmol), dichloromethane (540 mL), and DMF (0.910 mL, 11.77 mmol) were added to a 1 L three-necked flask equipped with a top-mounted stirrer, a Claisen adapter, a nitrogen bubbler, a 60 mL feeding funnel, and a thermocouple. Oxaloyl chloride (24.51 mL, 282.56 mmol) was added to the solution, and the reaction mixture was stirred overnight at ambient temperature. The reaction mixture was then filtered, and the filtrate was concentrated under vacuum to obtain the title compound as a brownish semi-solid.

[Application]

6-Trifluoromethylnicotinic acid chloride is an organic intermediate that can be used in acylation reactions. It can be prepared in one step from 6-(trifluoromethyl)nicotinic acid and oxalyl chloride.
Chemical PropertiesBack Directory
[Boiling point ]

54 °C2 mm Hg(lit.)
[density ]

1.438 g/mL at 25 °C(lit.)
[refractive index ]

n20/D 1.4750(lit.)
[Fp ]

228 °F
[storage temp. ]

2-8°C
[form ]

solid
[pka]

-2.05±0.22(Predicted)
[color ]

Colourless to white loe melting
[Sensitive ]

Moisture Sensitive
[InChI]

1S/C7H3ClF3NO/c8-6(13)4-1-2-5(12-3-4)7(9,10)11/h1-3H
[InChIKey]

DDIXMUVENCORLG-UHFFFAOYSA-N
[SMILES]

FC(F)(F)c1ccc(cn1)C(Cl)=O
[CAS DataBase Reference]

358780-13-9(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

C
[Risk Statements ]

R22:Harmful if swallowed.
R34:Causes burns.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[RIDADR ]

UN 3265 8/PG 3
[WGK Germany ]

3
[Hazard Note ]

Corrosive
[HazardClass ]

8
[PackingGroup ]

II
[HS Code ]

2933399990
[Storage Class]

8A - Combustible corrosive hazardous materials
[Hazard Classifications]

Acute Tox. 4 Oral
Skin Corr. 1B
Spectrum DetailBack Directory
[Spectrum Detail]

6-(TRIFLUOROMETHYL)NICOTINOYL CHLORIDE(358780-13-9)FT-IR
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

6-(Trifluoromethyl)nicotinoyl chloride, 97%(358780-13-9)
[Sigma Aldrich]

358780-13-9(sigmaaldrich)
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