4-Chloro-2-(trifluoromethyl)pyrimidine
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4-Chloro-2-(trifluoromethyl)pyrimidine
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CAS No:
1514-96-1
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Formula:
C5H2ClF3N2
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Chemical Name:
4-Chloro-2-(trifluoromethyl)pyrimidine
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Synonyms:
Pyrimidine,4-chloro-2-(trifluoromethyl)-;4-Chloro-2-(trifluoromethyl)pyrimidine
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CAS No:
Characteristics
25.8
2.1
Yellow power
1.504g/ml
115.4±40.0 °C(Predicted)
23.6ºC
1.445
22.675mmHg at 25°C
Safety Information
IRRITANT
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302+H312+H332
|Warning|H226 (33.33%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Chloro-2-(trifluoromethyl)pyrimidine Use and Manufacturing
To the reaction flask was added 10 g of phosphorus oxychloride, stirring, adding 2-trifluoromethyl-4-hydroxypyrimidine 3.5 g, 20 ~ 30 ° C was added dropwise 2.2 g of triethylamine. The reaction mixture was heated to 100-105 ° C and stirred for 3 hours. After the intermediate reaction was passed, the reaction mixture was cooled to 0-5 ° C and slowly added dropwise to ice water. The mixture was stirred for 30 minutes at the temperature. The reaction mixture was further extracted with dichloromethane, the layers were separated by standing, and the aqueous phase was extracted once more with dichloromethane. The combined organic phases were washed and concentrated under reduced pressure to constant weight to give 3.4 g of a brown liquid, HPLC 97.9percent, yield 87percent .2-(trifluoromethyl)pyrimidin-4-ol (3.0 g, 18.28 mmol, available from Fluorochem Ltd., UK) was suspended in POCl[00457] Intermediate 39a: potassium 2-[4-(trifluoromethyl)pyrimidin-2-yI]acetate[00458] To a solution of 2-(trifluoromethyl)-4-pyrimidinol (4.OOg, 24.38mmol) in phosphorus oxychioride (2OmL, 214.57mmol) was added a drop of N, N-dimethylformamide. The mixture washeated to 120 °C for 2 hours. The reaction mixture was then allowed to cool and concentrated in vacuo. The residue was diluted with EtOAc (1 OOmL) and washed with water (1 OOmL) and brine (1 OOmL). The organic layer was dried over Na2SO4 and concentrated in vacuo. The residue was purified by column chromatography eluting with 50percent EtOAc in heptane to give 4-chloro-2- (trifluoromethyl)pyrimidine (2.52g, 13.8mmol, 56percent yield) as a light brown liquid.1H NMR (DMSO-d6, 400MHz) O/ppm: 9.07 (1H, d, J= 5.6Hz), 8.11 (1H, d, J= 5.6Hz). MS Method 3: RT: 3.61 mi mlz 182.0 [M+H]Example 6: 4-chloro-2-(trifluoromethyl)pyrimidine:;
Computed Properties
Molecular Weight:182.53
XLogP3:2.1
Hydrogen Bond Acceptor Count:5
Exact Mass:181.9858603
Monoisotopic Mass:181.9858603
Topological Polar Surface Area:25.8
Heavy Atom Count:11
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-Chloro-2-(trifluoromethyl)pyrimidine
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