Carbocloral

Base Information

• Chemical Name: Carbocloral
• CAS No.: 541-79-7
• Molecular Formula: C5H8 Cl3 N O3
• Molecular Weight: 236.482
• Hs Code.: 2924199090
• NSC Number: 33077
• UNII: K0KA807799
• DSSTox Substance ID: DTXSID9046233
• Nikkaji Number: J6.396G
• Wikidata: Q27281784
• NCI Thesaurus Code: C65287
• ChEMBL ID: CHEMBL2104032
• Mol file: 541-79-7.mol

Synonyms:uraline

Chemical Property of Carbocloral

Chemical Property:

• Vapor Pressure: 0.000243mmHg at 25°C
• Melting Point: ~103° with partial decompn
• Boiling Point: 289.4°Cat760mmHg
• PKA: 9.96±0.46(Predicted)
• Flash Point: 128.8°C
• PSA: 58.56000
• Density: 1.521g/cm³
• LogP: 1.81200
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 234.956976
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

98%min ^*data from raw suppliers

ETHYL N-(2,2,2-TRICHLORO-1-HYDROXYETHYL)CARBAMATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)NC(C(Cl)(Cl)Cl)O
• Recent ClinicalTrials: Pharmacokinetics of Ultra-Rapid-Acting Insulin Lispro (URAL) in Type 1 Diabetes Mellitus
• Uses: Sedative-hypnotic.

Technology Process of Carbocloral

There total 6 articles about Carbocloral 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: 94.0%

chloral hydrate (302-17-0) + urethane (51-79-6) → (2,2,2-trichloro-1-hydroxy-ethyl)-carbamic acid ethyl ester (541-79-7)

Guidance literature:

DOI:10.1139/v97-061

Reference yield:

(2,2,2-trichloro-ethylidene)-carbamic acid ethyl ester (16723-30-1) → (2,2,2-trichloro-1-hydroxy-ethyl)-carbamic acid ethyl ester (541-79-7)

Guidance literature:

With water; In acetone;

DOI:10.1021/jo01271a061

Reference yield:

chloral (75-87-6) + urethane (51-79-6) → (2,2,2-trichloro-1-hydroxy-ethyl)-carbamic acid ethyl ester (541-79-7)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

chloral

urethane

(2,2,2-trichloro-ethylidene)-carbamic acid ethyl ester

Trichloroethylene

Downstream raw materials:

(2,2-dichloro-ethyl)-carbamic acid ethyl ester

1-Anilino-2.2.2-trichlor-ethyl-carbaminsaeureethylester

(2,2,2-Trichloro-1-phenyl-ethyl)-carbamic acid ethyl ester

(2,2,2-Trichloro-1-p-tolyl-ethyl)-carbamic acid ethyl ester

Refernces

• 1、 Huang, Pan,Le, Xiangyang,Huang, Fei,Yang, Jie,Yang, Haofeng,Ma, Junlong,Hu, Gaoyun,Li, Qianbin,Chen, Zhuo. "Discovery of a dual tubulin polymerization and cell division cycle 20 homologue inhibitor via structural modification on apcin". . p. 4685 - 4700. Retrieved 2020/06/08.
• 2、 Onys'ko. "Synthesis of α-(acylamino)polyhaloalkylphosphoryl compounds by the reaction of trivalent phosphorus chlorides with N-(α-hydroxypolyhaloalkyl)amides". . p. 1763 - 1767. Retrieved 2007/10/03.