Clorethate

Base Information

• Chemical Name: Clorethate
• CAS No.: 5634-37-7
• Molecular Formula: C5H4 Cl6 O3
• Molecular Weight: 324.803
• NSC Number: 15887
• UNII: 9VY0HXB11T
• DSSTox Substance ID: DTXSID20204881
• Nikkaji Number: J8.039J
• Wikidata: Q27273294
• NCI Thesaurus Code: C80671
• ChEMBL ID: CHEMBL2104188
• Mol file: 5634-37-7.mol

Synonyms:bis(2,2,2-trichloroethyl)carbonate;chlorethate;clorethate;SK and F 12866;SK and F-12866;SKF 12866;SKF-12866

Chemical Property of Clorethate

Chemical Property:

• Vapor Pressure: 0.000156mmHg at 25°C
• Boiling Point: 331.4°Cat760mmHg
• Flash Point: 135.9°C
• PSA: 35.53000
• Density: 1.715g/cm³
• LogP: 3.88000
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 323.826210
• Heavy Atom Count: 14
• Complexity: 175

Purity/Quality:

99% ^*data from raw suppliers

CLORETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(Cl)(Cl)Cl)OC(=O)OCC(Cl)(Cl)Cl
• Uses: Sedative-hypnotic.

Technology Process of Clorethate

There total 4 articles about Clorethate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 1.0%

2,2,2-Trichloroethyl chloroformate (17341-93-4) → 1,1,1,2-tetrachoroethane (630-20-6) + di-(2,2,2-trichloroethyl)-carbonate (5634-37-7)

Guidance literature:

With hexabutylguanidinium chloride; at 100 ℃; for 168h;

DOI:10.1016/S0040-4039(97)00626-6

Reference yield:

9,10-dihydrolysergic acid methyl ester (3006-19-7,5143-94-2,35470-53-2,77842-02-5,87247-99-2,96648-31-6,96648-32-7) + 2,2,2-Trichloroethyl chloroformate (17341-93-4) → 1,1,1-trichloroethanol (115-20-8) + di-(2,2,2-trichloroethyl)-carbonate (5634-37-7) + methyl (2,2,2-trichloroethyl) carbonate + 9-methyl 7-(2,2,2-trichloroethyl) (6aR,9R,10aR)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-7,9(4H)-dicarboxylate (80993-64-2)

Guidance literature:

With potassium hydrogencarbonate; In dichloromethane; for 48h; Reagent/catalyst; Time; Overall yield = 58.5 %; Overall yield = 8.01 g; Reflux;

DOI:10.1021/op500394f

Reference yield:

benzoic acid (65-85-0,8013-63-6) + 2,2,2-Trichloroethyl chloroformate (17341-93-4) → di-(2,2,2-trichloroethyl)-carbonate (5634-37-7) + 2,2,2-trichloroethyl benzoate (37934-99-9)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 25 ℃; for 0.1h;

DOI:10.1021/jo00205a004

upstream raw materials:

benzoic acid

2,2,2-Trichloroethyl chloroformate

2,2-diphenylacetic acid

9,10-dihydrolysergic acid methyl ester

Downstream raw materials:

4-(pentafluoro-λ⁶-sulfanyl)phenyl isocyanate

Refernces

• 1、 Foulon, Frederique,Fixari, Bernard,Picq, Dominique,Le Perchec, Pierre. "Catalytic decomposition of alkyl chloroformates by hexabutylguanidinium chloride". . p. 3387 - 3390. Retrieved 2007/10/03.