Ethane,2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-

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%.

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: