Isoflurane supplier | CasNO.26675-46-7

Name
Isoflurane
EINECS 247-897-7
CAS No. 26675-46-7
Article Data13
CAS DataBase
Density 1.489 g/cm³
Solubility Soluble in chloroform and ethyl acetate. Not miscible or difficult to mix in water.
Melting Point 48.5°C
Formula C₃H₂ClF₅O
Boiling Point 48.5 °C at 760 mmHg
Molecular Weight 184.493
Flash Point 48-49°C
Transport Information
Appearance colourless liquid
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols F,T
Synonyms Ether,1-chloro-2,2,2-trifluoroethyl difluoromethyl (8CI);1-Chloro-2,2,2-trifluoroethyl difluoromethyl ether;Aerrane;Attane;Compound469;Difluoromethyl 1-chloro-2,2,2-trifluoroethyl ether;Forane;Forene;HCFE235da2;IsoFlo;IsoFlo (anesthetic);Isoforine;R-E 235da1;
PSA 9.23000
LogP 2.35280

Synthetic route

: 32778-07-7
1,1-Dichloro-2,2,2-trifluoroethyl difluoromethyl ether

2-propanol: 2-propanol

: 26675-46-7
isoflurane

Conditions

Conditions	Yield
In water; acetone for 20h; Irradiation;	95%

: 306-83-2
1,1,1-trifluoro-2,2-dichloroethane

: 1426-06-8
difluoromethyl alcohol

: 26675-46-7
isoflurane

Conditions

Conditions	Yield
at 30 - 35℃; for 3h; Temperature; Autoclave; Inert atmosphere;	88.3%

: 1-chloro-2,2,2-trifluoroethyl chlorofluoromethyl ether

: 26675-46-7
isoflurane

Conditions

Conditions	Yield
With diisopropylethylamine hydrofluoride; N-ethyl-N,N-diisopropylamine for 21h; Heating;	67%
With sevoflurane; antimonypentachloride at 5 - 10℃; for 1h;	66%
With hydrogen fluoride; tin(IV) chloride at 20℃; under 1500.15 Torr; for 8h; Autoclave; Cooling with ice;

: 1885-48-9
1,1,1-trifluoro-2-difluoromethoxypropane

: 26675-46-7
isoflurane

Conditions

Conditions	Yield
With 2,2’-azobis(4-methoxy-2,4-dimethyl)valeronitrile; chlorine In water at 40℃; for 2h;	3%
With chlorine Irradiation;

: 26644-88-2
1-Chlor-2,2,2-trifluorethyl-dichlormethylether

: 26675-46-7
isoflurane

Conditions

Conditions	Yield
With hydrogen fluoride; antimonypentachloride at 0℃;

: 26675-46-7
isoflurane

: 57041-67-5
desflurane

Conditions

Conditions	Yield
With hydrogen fluoride; chromia catalyst at 140 - 175℃; Product distribution / selectivity; Gas phase;	95%
With hydrogen fluoride; antimony pentafluoride; pyrographite at 135℃; under 0 - 150.015 Torr; for 10 - 110h; Product distribution / selectivity;	73.1%
With SbF5/C; hydrogen fluoride at 135 - 145℃; for 150h; Large scale reaction; chemoselective reaction;	72.6%

: 26675-46-7
isoflurane

A: 2837-89-0
1,1,1,2-tetrafluoro-2-chloroethane

B: 57041-67-5
desflurane

Conditions

Conditions	Yield
With pyridine-hydrogen fluoride complex; hydrogen fluoride at 320℃; Temperature; Inert atmosphere;	A n/a B 72.7%

: 67-56-1
methanol

: 26675-46-7
isoflurane

: chloro-difluoromethoxy-acetic acid methyl ester

Conditions

Conditions	Yield
Stage #1: methanol; isoflurane With sodium hydride In acetonitrile at 0 - 20℃; for 18h; Stage #2: With hydrogenchloride In water for 0.333333h;	52%

: 26675-46-7
isoflurane

: 130263-25-1
difluoromethyl 1-chloro-2,2-difluoroethenyl ether

Conditions

Conditions	Yield
With methyllithium In formaldehyde diethyl acetal at -31 - -20℃; Product distribution / selectivity; Inert atmosphere;	34.8%

: 67-56-1
methanol

: 26675-46-7
isoflurane

A: 2-chloro-2-difluoromethoxy-1,1-difluoro-1-methoxy-ethane

B: 1-chloro-1-difluoromethoxy-2,2-dimethoxy-ethene

C: 2-chloro-2-difluoromethoxy-1-fluoro-1,1-dimethoxy-ethane

Conditions

Conditions	Yield
With sodium hydride In acetonitrile at 0 - 20℃; for 18h;

...Expand

: 67-56-1
methanol

: 26675-46-7
isoflurane

A: C4H4(2)HClF4O2

B: C5H7(2)HClF3O3

Conditions

Conditions	Yield
With [D3]acetonitrile; sodium hydride at 0 - 20℃; for 18h;

...Expand

: 7787-71-5
bromine trifluoride

(+)-isoflurane: (+)-isoflurane

(-)-desflurane: (-)-desflurane

(-)-isoflurane: (-)-isoflurane

: 26675-46-7
isoflurane

: 57041-67-5
desflurane

...Expand

...Expand

Isoflurane Specification

The Isoflurane with CAS registry number of 26675-46-7 is also known as 1-Chlor-2,2,2-trifluorethyl-difluormethylether. The IUPAC name is 2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane. Its EINECS registry number is 247-897-7. In addition, the formula is C₃H₂ClF₅O and the molecular weight is 184.49. This chemical is a colourless liquid and should be stored in sealed containers in cool, dry place and away from oxidizing agents.

Physical properties about Isoflurane are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.59; (6)ACD/BCF (pH 7.4): 34.59; (7)ACD/KOC (pH 5.5): 439.71; (8)ACD/KOC (pH 7.4): 439.71; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.301; (13)Molar Refractivity: 23.24 cm³; (14)Molar Volume: 123.8 cm³; (15)Surface Tension: 15.8 dyne/cm; (16)Density: 1.489 g/cm³; (17)Flash Point: °C; (18)Enthalpy of Vaporization: 28 kJ/mol; (19)Boiling Point: 48.5 °C at 760 mmHg; (20)Vapour Pressure: 323 mmHg at 25 °C.

Preparation of Isoflurane: it is prepared by reaction of 2,2,2-trifluoro-ethanol. 2,2,2-Trifluoro-ethanol is methylated by dimethyl sulfate to generate 2,2,2 - trifluoro-ethyl methyl ether. Then mixture of 2,2,2-trifluoro-ethyl methyl ether and dichloro-1-chloro-2,2,2-trifluoro-ethyl dichloromethyl ether is obtained by light. While 1-chloro-2,2,2-trifluoro-ethyl methyl ether dichloride is fluoride directly to get product, 2,2,2-trifluoro-ethyl dichloro methyl ether need fluoridation and chlorination to obtain product.

Isoflurane is prepared by reaction of 2,2,2-trifluoro-ethanol.

Uses of Isoflurane: it is used as inhaled anesthetic. This chemical is also used to prepare 1,2,2,2-tetrafluoroethyl difluoromethyl ether. The reaction occurs with reagent SbF₅ for 1 hour. The yield is about 62.5%.

This chemical is used to prepare 1,2,2,2-tetrafluoroethyl difluoromethyl ether.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C(C(F)(F)F)(OC(F)F)Cl
2. InChI: InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
3. InChIKey: PIWKPBJCKXDKJR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	LDLo	oral	1071uL/kg (1.071mL/kg)		Journal of Forensic Sciences. Vol. 38, Pg. 968, 1993. Link to PubMed
man	LDLo	oral	1143uL/kg (1.143mL/kg)	BRAIN AND COVERINGS: CHANGES IN SURFACE EEG BEHAVIORAL: MUSCLE WEAKNESS BLOOD: CHANGES IN LEUCOCYTE (WBC) COUNT	Netherlands Journal of Medicine. Vol. 33, Pg. 74, 1988. Link to PubMed
mouse	LC50	inhalation	16800ppm/3H (16800ppm)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Kiso to Rinsho. Clinical Report. Vol. 21, Pg. 3031, 1987.
mouse	LD50	intraperitoneal	3030uL/kg (3.03mL/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Kiso to Rinsho. Clinical Report. Vol. 21, Pg. 3031, 1987.
mouse	LD50	oral	5080uL/kg (5.08mL/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Kiso to Rinsho. Clinical Report. Vol. 21, Pg. 3031, 1987.
rat	LC50	inhalation	15300ppm/3H (15300ppm)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: EXCITEMENT	Kiso to Rinsho. Clinical Report. Vol. 21, Pg. 3031, 1987.
rat	LD50	intraperitoneal	4280uL/kg (4.28mL/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Kiso to Rinsho. Clinical Report. Vol. 21, Pg. 3031, 1987.
rat	LD50	oral	4770uL/kg (4.77mL/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Kiso to Rinsho. Clinical Report. Vol. 21, Pg. 3031, 1987.

Product Name

Isoflurane

Synthetic route

Isoflurane Specification

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