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| CAS No.: | 26675-46-7 |
|---|---|
| Name: | Isoflurane |
| Molecular Structure: | |
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|
|
| Formula: | C3H2ClF5O |
| Molecular Weight: | 184.493 |
| 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; |
| EINECS: | 247-897-7 |
| Density: | 1.489 g/cm3 |
| Melting Point: | 48.5°C |
| Boiling Point: | 48.5 °C at 760 mmHg |
| Flash Point: | 48-49°C |
| Solubility: | Soluble in chloroform and ethyl acetate. Not miscible or difficult to mix in water. |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 F, T
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 9.23000 |
| LogP: | 2.35280 |
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1,1-Dichloro-2,2,2-trifluoroethyl difluoromethyl ether
- 26675-46-7
isoflurane
| Conditions | Yield |
|---|---|
| In water; acetone for 20h; Irradiation; | 95% |
| Conditions | Yield |
|---|---|
| at 30 - 35℃; for 3h; Temperature; Autoclave; Inert atmosphere; | 88.3% |
- 26675-46-7
isoflurane
| 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 | 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 | Yield |
|---|---|
| With hydrogen fluoride; antimonypentachloride at 0℃; |
- 26675-46-7
isoflurane
- 57041-67-5
desflurane
| 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% |
| Conditions | Yield |
|---|---|
| With pyridine-hydrogen fluoride complex; hydrogen fluoride at 320℃; Temperature; Inert atmosphere; | A n/a B 72.7% |
| 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 | 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
| Conditions | Yield |
|---|---|
| With sodium hydride In acetonitrile at 0 - 20℃; for 18h; |
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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.
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%.
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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. |
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