Pyrimidine, 4-(chloromethyl)- (9CI)
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Pyrimidine, 4-(chloromethyl)- (9CI)
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CAS No:
54198-81-1
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Formula:
C5H5ClN2
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Chemical Name:
Pyrimidine, 4-(chloromethyl)- (9CI)
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Synonyms:
Pyrimidine, 4-(chloromethyl)- (9CI);PyriMidine, 4-(chloroMethyl)-;4-pyriMidinylMethyl chloride
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CAS No:
Safety Information
|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Pyrimidine, 4-(chloromethyl)- (9CI) Use and Manufacturing
The mixture of 4-methyl-pyrirnidine (564 mg, 6.0 mrnol) and 1, 3, 5-trichioro- [1, 3, Sltriazinane-2, 4, 6-trione (557 mg, 24.0 mmol) in CH3CI (10 mL) was heated at reflux and stirred overnight. The mixture was filtered and the filtrate was evaporated in cacuurn. the residue purified by Pre-TLC (EA/PE = 1:1) to afford 4-chloromethyl-pyrimidine (400 mg, yield: 52percent) as yellow oil.[0390] ‘H NMR (DMSO-d6, 400 MHz): 9.28-9.11 (m, 1H), 8.92-8.80 (m, 1H), 7.74-7.62 (m, IH), 4.80 (s, 21-I).4-methylpyrimidine (53.1 mmol, 5 g) was dissolved in CHC13 (100 mL), the mixture was heated to 75°C, then 1, 3, 5-trichloro-1, 3, 5- triazinane-2, 4, 6-trione (26.6 mmol, 6.2 g) was added slowly in two portions. The mixture was stirred at 75 °C overnight. After the completion of the reaction, it was filtered and concentrated in vacco. The residue was purified by column chromatograph (silica gel, PE / EA = 30/1 to 10/1) to obtain the desired product (1.64 g, 24percent) as a yellow oil. ‘H-NIVIR (400 MFIz, CDC13) (ppm) 9.16 (s, 1H), 8.77 (d, J 5.2 Hz, 1H), 7.54 (d, J 5.1 Hz, 1H), 4.60 (s, 2H); MS [MH]+ calcd for C5H6C1N2 129.0, found 129.1;The starting material was prepared as follows: 4-(Chloromethyl)pyrimidine was synthesised as follows:
Computed Properties
Molecular Weight:128.56
XLogP3:0.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:128.0141259
Monoisotopic Mass:128.0141259
Topological Polar Surface Area:25.8
Heavy Atom Count:8
Complexity:67.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Pyrimidine, 4-(chloromethyl)- (9CI)
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