3-(Trifluoromethyl)pyridine
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3-(Trifluoromethyl)pyridine
structure -
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CAS No:
3796-23-4
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Formula:
C6H4F3N
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Chemical Name:
3-(Trifluoromethyl)pyridine
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Synonyms:
Pyridine,3-(trifluoromethyl)-;3-(Trifluoromethyl)pyridine;5-(Trifluoromethyl)pyridine
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CAS No:
Safety Information
Ⅲ
3
1992
2
3,6.1
S26-S45-S37
T: Toxic;Xi: Irritant;F: Flammable;
P261-P264-P301 + P310-P305 + P351 + P338
H226-H300-H315-H319-H335
|Danger|H225 (10.64%): Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P310, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 47 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-(Trifluoromethyl)pyridine Use and Manufacturing
3-methylpyridine (0.26) mole was mixed with anhydrous liquid hydrogen fluoride (5 moles) in a pressure vessel and dibenzoyl peroxide (0.01 mole) was added. Gaseous chlorine was introduced until the gauge pressure was 3 bar and the temperature was then raised to 95° C. After 2 hours at this temperature the mixture was cooled, the gases were vented and the contents of the vessel were repressurised to 3 bar with chlorine. The mixture was then heated to 200° C. for 4 hours. At the end of this period the mixture was cooled, neutralised and extracted with methylene chloride. The product was found by analysis (as before) to contain General procedure: In a 10-15 mL vial with a magnetic stirrer, copper (I) chloride (0.3 g, 3.0 mmol, 1 eq) was added and the vial was sealed in the glove box under argon. To this vial, under argon 3 mL of dry DMF was added and the resulting reaction mixture was stirred at room temperature for 5 minutes. To this reaction mixture a solution of t-BuOK in DMF (0.68 g, 6.06 mmol, 2 eq) was added drop wise and the resulting reaction mixture was stirred at room temperature for 5 minutes. After 5 minutes, CF3H was bubbled into this THF solution for 4 min 11 sec (0.636 g, 9.09 mmol was added total at the rate of 52.5 ml/min, 3 eq) and the resulting reaction mixture was stirred at room temperature for 10 minutes. After 10 minutes, a solution of triethylamine trihydrofluoride (TREAT HF) (0.195 g, 1.21 mmol, 198 mum) was added to the reaction mixture neat. To the same reaction mixture iodobenzene (0.927 g, 4.54 mmol, 1.5 eq) was added neat and the resulting reaction mixture was heated at 50° C. for 24 hours. The reaction mixture was cooled to room temperature and then hexafluorobenzene (C6F6) (0.166 eq) was added to the reaction mixture and it was stirred at room temperature for 10 mins. An aliquot of reaction mixture was taken out and its NMR (19F) was recorded. NMR yields were determined by NMR integrations and are reported in Table 5.
Computed Properties
Molecular Weight:147.10
XLogP3:1.7
Hydrogen Bond Acceptor Count:4
Exact Mass:147.02958362
Monoisotopic Mass:147.02958362
Topological Polar Surface Area:12.9
Heavy Atom Count:10
Complexity:110
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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