Halothane

Base Information

• Chemical Name: Halothane
• CAS No.: 151-67-7
• Molecular Formula: C2H Br Cl F3
• Molecular Weight: 197.382
• Hs Code.: 2903799090
• European Community (EC) Number: 205-796-5
• ICSC Number: 0277
• NSC Number: 760138,143490
• UN Number: 3082
• UNII: UQT9G45D1P
• DSSTox Substance ID: DTXSID4025371
• Nikkaji Number: J2.555K
• Wikipedia: Halothane
• Wikidata: Q32921
• NCI Thesaurus Code: C47554
• Pharos Ligand ID: 7WYG58Z3XPYY
• Metabolomics Workbench ID: 145881
• ChEMBL ID: CHEMBL931
• Mol file: 151-67-7.mol

Synonyms:1,1,1-Trifluoro-2-Chloro-2-Bromoethane;Fluothane;Ftorotan;Halothane;Narcotan

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Chemical Property of Halothane

Chemical Property:

• Vapor Pressure: 0.31mmHg at 25°C
• Boiling Point: 50.2°C(lit.)
• Flash Point: 49-50°C
• PSA: 0.00000
• Density: 1.872g/mLat 25°C(lit.)
• LogP: 2.50850
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 195.89022
• Heavy Atom Count: 7
• Complexity: 60.4
• Transport DOT Label: Class 9

Purity/Quality:

Safty Information:

• Pictogram(s): TLV: 50 ppm; not classifiable as a human carcinogen.
• Hazard Codes: TLV: 50 ppm; not classifiable as a human carcinogen.
• Statements: R36:Irritating to eyes.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Uses -> Waste Anesthetic Gases
• Drug Classes: Anesthetics, Halogenated
• Canonical SMILES: C(C(F)(F)F)(Cl)Br
• Recent ClinicalTrials: Vasodilation Effect of Inhalational Anesthetics
• Inhalation Risk: A harmful contamination of the air can be reached very quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes. The substance may cause effects on the central nervous system and cardiovascular system. Exposure at high levels could cause unconsciousness.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking. The substance may have effects on the liver. This may result in liver impairment. Animal tests show that this substance possibly causes toxicity to human reproduction or development.

Technology Process of Halothane

There total 11 articles about Halothane 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: 86.0%

1-chloro-1,1-dibromotrifluoroethane (754-17-6) → 1,1,1-trifluoro-2-bromo-2-chloroethane (151-67-7)

Guidance literature:

With sodium hypophosphite; sodium acetate; platinum on activated charcoal; In acetic acid; at 30 ℃; for 3h;

DOI:10.1016/S0022-1139(00)81258-0

Reference yield: 10.0%

2-bromo-6-hydrodecafluoro-2-hexene → 1,1,1-trifluoro-2-bromo-2-chloroethane (151-67-7) + 2,3-epoxy-2-bromo-6-hydrodecafluorohexane + 2,3-epoxy-2-bromo-6-hydrodecafluorohexane

Guidance literature:

With sodium hypochlorite; In acetonitrile; for 14h; Ambient temperature;

Reference yield:

halothane * tetrahydrofuran → tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + 1,1,1-trifluoro-2-bromo-2-chloroethane (151-67-7)

Guidance literature:

In tetrachloromethane; at 25 ℃; Equilibrium constant;

upstream raw materials:

2-bromo-1,1,1-trifluoroethane

1,1,1-trifluoro-2-chloroethane

1,1,1-trifluoro-2,2-dichloroethane

2-bromo-1,1-difluoroethene

Downstream raw materials:

1-methoxy-1,1-difluoro-2-chloro-2-bromoethane

1-Chloro-2,2-difluoroethene

1-(4-methylphenoxy)1,1-difluoro-2-chloro-2-bromoethane

1,1,1-trifluoro-2-chloroethyl radical

Refernces

• 1、 Paleta, O.,Dadak, V.,Timpe, H.-J.,Wagner, R.. "MECHANISM OF THE PHOTOCHEMICAL REDUCTION OF C-Cl BOND IN FLUORINE COMPOUNDS". . p. 200. Retrieved 1985.
• 2、 -. "Improvements in or relating to contrast agents". . . Retrieved 2008/06/13.
• 3、 Saloutina, L. V.,Zapevalov, A. Ya.. "SYNTHESIS AND SOME REACTIONS OF 2,3-EPOXY-2-CHLORO- AND 2,3-EPOXY-2-BROMO-6-HYDRODECAFLUOROHEXANES". . p. 1108 - 1117. Retrieved 2007/10/02.