Octanoic acid, 6,8-dichloro-, ethyl ester
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Octanoic acid, 6,8-dichloro-, ethyl ester
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CAS No:
1070-64-0
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Formula:
C10H18Cl2O2
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Chemical Name:
Octanoic acid, 6,8-dichloro-, ethyl ester
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Synonyms:
Octanoic acid,6,8-dichloro-,ethyl ester;Ethyl 6,8-dichlorooctanoate;6,8-Dichlorooctanoic acid ethyl ester
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CAS No:
Safety Information
UN 3082 9 / PGIII
2
36/37/38-51/53-43
26-36-61-37-24
Xi,N
P273-P280
H317-H411
|Warning|H317: May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P391, and P501|H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P260, P261, P272, P273, P280, P302+P352, P314, P321, P333+P313, P363, P391, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Aggregated GHS information provided by 41 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Octanoic acid, 6,8-dichloro-, ethyl ester Use and Manufacturing
Dichloroethane in the organic solvent, 6-hydroxy -Chloro - octanoic acid ethyl ester with chlorinated reagent solid phosgene inN, N-dimethyl benzyl amine for the acid-binding agentEthyl 6-hydroxy-8-chlorooctanoate, Chlorination reagents, N, N-dimethylbenzylamine molar ratio1: 1.05: 0.12, The organic solvent was reacted with 6-hydroxy-8-The weight ratio of ethyl chlorocaprylate was1: 2.4 at a temperature ofN, N-dimethylbenzylamine was added dropwise at 10 ° C, Insulation temperature of 75 , Insulation time 150min, In the reaction solution obtained, Water layer, water and 6 - hydroxy -8-chloro-ethyl octanoate weight ratio of 1:3, the upper organic phase.Vacuum distillation to collect vacuum 5mmHg, A temperature of 172-176 ° C, Ethyl 6, 8-dichlorooctanoate, Product mol yield 95.68percent, Purity 96.65percentThe bottom of the liquid base to adjust the pH value of 11, Layered, The upper layer was dewatered with sodium sulfateN, N-dimethylbenzylamine, The molar yield of the product was 96.69percentPurity 99.71percent.In the ice bath conditions, Will be 297KgThionyl chlorideAnd 1485Kg toluene into the 3000L reactor, Slowly drop 540Kg6-hydroxy-8-chlorooctanoate, While the continuous drying of dry air into the bubble, and control the air flow of 6.48L / min(That is, according to per kg 6-hydroxy-8-chloroctanoic acid ethyl ester air flow control in the 0.012L / min), 2 hours drop finished, after warming to 30 ~ 35 , Insulation for 1 hour, and then heated to about 90 ~ 100 , to stop the bubble, After 2 hours of incubation, the reaction solution was neutralized with a 20percent aqueous solution of sodium carbonateTo neutral, layered, organic layer at atmospheric pressure to evaporate the solvent, A fraction of 170 to 180 ° C was collected under a vacuum of 5 mmHg, Get 480Kg6, 8-dichloroctanoate, purity 98.3percent.
6,8-Dichlorooctanoic Acid Ethyl Ester is an industrial toxin as well as an intermediate product of lipoic acid synthesis.
Computed Properties
Molecular Weight:241.15
XLogP3:3.1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:9
Exact Mass:240.0683852
Monoisotopic Mass:240.0683852
Topological Polar Surface Area:26.3
Heavy Atom Count:14
Complexity:151
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Price Analysis
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Octanoic acid, 6,8-dichloro-, ethyl ester
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