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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 131600-43-6 | MDL No. : | MFCD00144880 |
Formula : | C8H22F3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AJRRXKJZYYBJPY-UHFFFAOYSA-N |
M.W : | 189.26 | Pubchem ID : | 45108321 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 50.13 |
TPSA : | 3.24 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.69 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.89 |
Log Po/w (WLOGP) : | 4.98 |
Log Po/w (MLOGP) : | 2.69 |
Log Po/w (SILICOS-IT) : | 1.19 |
Consensus Log Po/w : | 2.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.27 |
Solubility : | 0.103 mg/ml ; 0.000542 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.66 |
Solubility : | 0.0418 mg/ml ; 0.000221 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.62 |
Solubility : | 4.58 mg/ml ; 0.0242 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 6.1,8 |
Precautionary Statements: | P260-P280-P301+P310-P303+P361+P353-P305+P351+P338-P310 | UN#: | 2927 |
Hazard Statements: | H300-H310-H314-H330 | Packing Group: | Ⅱ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; hydrogen fluoride; N-ethyl-N,N-diisopropylamine In 1,1,1,3,3,3-hexafluoroisopropyl chloromethyl ether; water | 1 Preparation of Fluoromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ether with diisopropylethylamine hydrofluoride EXAMPLE 1 Preparation of Fluoromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ether with diisopropylethylamine hydrofluoride In an efficient fume hood, liquid hydrogen fluoride (85.1 g, 4.25 mol) was transferred into a 1 liter Teflon reaction vessel chilled in a dry ice/acetone cold bath. The vessel was fitted with a dry ice condenser, thermocouple, and addition funnel and a portion of chloromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ether (80.1 g) was added. A solution of diisopropylethylamine (249.0 g, 1.93 mol) in chloromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ether (271.0 g) was slowly added while maintaining the internal temperature in the range of -5°to 10° C. After completing the addition, the mixture was transferred to a 2 liter glass boiling flask and the Teflon vessel was rinsed out with a solution of diisopropylethylamine (307.0 g, 2.38 mol) in chloromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ether (180.0 g) which was also transferred to the glass flask. An additional 850 g of chloromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ether was added to the reaction flask to bring the total to 1381.1 g (6.38 mol). This mixture was heated at reflux for 16 hours. After cooling to ambient temperature, water (700 mL) was added to the reaction mixture and, after vigorous shaking, the resultant layers were separated. The lower organic layer was further washed with 700 mL of dilute hydrochloric acid (35 mL of 12 N HCl in 665 mL of water). The organic layer (1259.7 g) was analyzed by NMR and gas chromatography and was shown to consist of 63.6% fluoromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ether (sevoflurane) and 35.4% recovered chloromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ether, giving a 95% yield of sevoflurane based on starting material consumed. |
[ 131190-79-9 ]
Diisopropylamine dihydrofluoride
Similarity: 0.86