2-Chloro-3-isothiocyanato-1-propene
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2-Chloro-3-isothiocyanato-1-propene
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CAS No:
14214-31-4
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Formula:
C4H4ClNS
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Chemical Name:
2-Chloro-3-isothiocyanato-1-propene
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Synonyms:
1-Propene,2-chloro-3-isothiocyanato-;Isothiocyanic acid,2-chloroallyl ester;2-Chloro-3-isothiocyanato-1-propene;β-Chloroallyl isothiocyanate;2-Chloroallyl isothiocyanate;2-Chloroallylthioisocyanide;1-Isothiocyanato-2-chloro-2-propene;2316822-97-4
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CAS No:
2-Chloro-3-isothiocyanato-1-propene Basic Attributes
133.6
133.60
604-275-3
DTXSID30161951
2930909090
Safety Information
UN 2811 6.1 / PGIII
25
45
T
P260, P262, P264, P270, P271, P273, P280, P284, P301+P310, P301+P330+P331, P302+P350, P303+P361+P353, P304+P340, P305+P351+P338, P310, P320, P321, P322, P330, P361, P363, P391, P403+P233, P405, P501
H301
|Danger|H301 (99.36%): Toxic if swallowed [Danger Acute toxicity, oral]|P260, P262, P264, P270, P271, P273, P280, P284, P301+P310, P301+P330+P331, P302+P350, P303+P361+P353, P304+P340, P305+P351+P338, P310, P320, P321, P322, P330, P361, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 157 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Chloro-3-isothiocyanato-1-propene Use and Manufacturing
The preparation method is to add the solvents acetonitrile, 2, 3-dichloropropene and sodium thiocyanide into the reaction kettle, and heat to reflux for 3.5 hours in the presence of a catalyst. After the reaction, filter out the insoluble matter, concentrate the filtrate, and add dichloride Methane, filter to remove insoluble matter, then concentrate the residue, heat the oil bath to 140°C for 1h, and distill under reduced pressure to obtain the product. Reaction equation: CH2=CHClCH2Cl+NaSCN→CH2=CHClCH2NCS
2-chloropropenyl isothiocyanate is an intermediate of the insecticides thiamethoxam and clothianidin.
Computed Properties
Molecular Weight:133.60
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:132.9752980
Monoisotopic Mass:132.9752980
Topological Polar Surface Area:44.4
Heavy Atom Count:7
Complexity:115
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Chloro-3-isothiocyanato-1-propene
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