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[ CAS No. 2043-55-2 ] {[proInfo.proName]}

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Chemical Structure| 2043-55-2
Chemical Structure| 2043-55-2
Structure of 2043-55-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2043-55-2 ]

CAS No. :2043-55-2 MDL No. :MFCD00039409
Formula : C6H4F9I Boiling Point : No data available
Linear Structure Formula :- InChI Key :CXHFIVFPHDGZIS-UHFFFAOYSA-N
M.W : 373.99 Pubchem ID :74887
Synonyms :

Calculated chemistry of [ 2043-55-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.53
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 4.81
Log Po/w (WLOGP) : 8.06
Log Po/w (MLOGP) : 4.62
Log Po/w (SILICOS-IT) : 5.01
Consensus Log Po/w : 5.01

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.86
Solubility : 0.00517 mg/ml ; 0.0000138 mol/l
Class : Moderately soluble
Log S (Ali) : -4.54
Solubility : 0.0107 mg/ml ; 0.0000287 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.0191 mg/ml ; 0.0000512 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.15

Safety of [ 2043-55-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2043-55-2 ]

* 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.

  • Downstream synthetic route of [ 2043-55-2 ]

[ 2043-55-2 ] Synthesis Path-Downstream   1~10

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YieldReaction ConditionsOperation in experiment
89% In tetrahydrofuran; water; Example 2 Synthesis of 1-iodo-5,5,6,6,7,7,8,8,8-nonafluorooctane Anhydrous tetrahydrofuran (200 ml) was added to 60percent sodium hydride (2.78 g, 69.52 mmol) and the resulting mixture was cooled to 0° C. Diethyl malonate (12.18 ml, 80.22 mmol) was slowly added dropwise to this mixture, which was then stirred for 1 hour at room temperature. A solution of <strong>[2043-55-2]1-iodo-3,3,4,4,5,5,6,6,6-nonafluorohexane</strong> (20.0 g, 53.48 mmol) in anhydrous tetrahydrofuran (50 ml) was then slowly added dropwise to the mixture, followed by stirring for 12 hours at room temperature. Water was added to the reaction mixture, which was then extracted twice with ethyl acetate. The combined organic layers were washed with water and saturated aqueous sodium chloride, and then dried over anhydrous magnesium sulfate. After distilling off the solvent, the residue was purified by silica gel column chromatography (eluent: ethyl acetate/hexane=1/50) to give diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)malonate (19.4 g, Yield 89percent). 1H-NMR(300 MHz, CDCl3): delta 4.24(q, 4H), 3.41(t, 1H), 2.30-2.19(m, 4H), 1.28(t, 6H).
89% Diethyl malonate (11.5 mL, 75.7 mmol) was added dropwise to an ice-cold suspension of sodium hydride (60percent dispersion in mineral oil, 2.21 g, 55.4 mmol) in THF (150 mL) at 0 °C during 15 min. The resulting mixture was stirred for 30 min while allowing the temperature from 0?23 °C. 1H,1H,2H,2H-nonafluorohexyl iodide (9.4 mL, 50.5 mmol) was added slowly to the reaction and the mixture was heated at reflux for 3 h, and then was cooled to 23 °C. Water (100 mL) and ethyl ether (100 mL)were added to it. The aqueous layer was extracted with ethyl ether (3 80 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated. The residue was purified by flash column chromatography to afford diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)malonate (6) as a colorless liquid (18.2 g, 89 percent). 1H NMR (400 MHz, CDCl3): delta 4.30?4.17 (m, 4H), 3.44?3.40 (m, 1H), 2.23?2.13 (m, 4H), 1.30?1.26 (m, 6H). 19F NMR (CDCl3, 376 MHz): delta -81.98 (3F, tt, J1 = 11.2 Hz, J2 = 3.7 Hz), 115.37 (2F, quintet, J = 15.0 Hz), 125.33 to 125.36 (2F, m), 126.89 to 126.96 (2F, m). 13C NMR (100 MHz, CDCl3): delta 168.61, 61.90, 50.77, 28.46, 19.77, 14.06; ESI-MS (m/z): 429 [M+Na]+. Anal. Calcd. for C13H15F9O4: C, 38.44; H, 3.72. Found: C, 38.12; H, 3.87.
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  • [ 81593-17-1 ]
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  • 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(3,3,4,4,5,5,6,6,6-nonafluoro-hexylsulfanyl)-octane [ No CAS ]
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  • [ 34451-25-7 ]
  • [ 99145-29-6 ]
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  • [ 87851-78-3 ]
  • 1,1,1,2,2,3,3,4,4-Nonafluoro-6-(3,3,4,4,4-pentafluoro-butylsulfanyl)-hexane [ No CAS ]
  • 9
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  • [ 2043-47-2 ]
YieldReaction ConditionsOperation in experiment
85% With water; In N,N-dimethyl-formamide; at 125 - 130℃; under 9000.9 Torr; for 30h;Green chemistry; (2) In another 4 liters of the pressure-resistant reactor, 750 g of perfluorobutylethyl iodide obtained in (1) was added, and the mixture was heated to 125 ° C with stirring. A 3000 g solution of 5percent aqueous dimethylformamide was added to the reactor at a rate of 30 g/min using a metering pump. The temperature was controlled at 125-130 ° C, the pressure was not higher than 1.2 MPa, and the reaction was continued for 30 hours.Remove the heat.The organic phase was separated by neutralizing with 1000 g of a 11.3percent aqueous potassium hydroxide solution.Wash once with 1000 g of deionized water, separate the organic phase, remove the light components,490 g of an intermediate product of 85percent of a fluorine-containing alcohol and 8percent of a fluorine-containing olefin were obtained.
With potassium hydroxide; In 1-methyl-pyrrolidin-2-one; water; dimethyl sulfoxide; at 140℃; under 7125.71 Torr; for 10h; The perfluoroalkyl ethyl iodide, a mixed solvent and water were added to the reaction kettle, the reaction containing perfluoroalkylethanol, by-product olefin, solvent salt and water mixture was added to the rectification column minus Pressure distillation to obtain a distillate and a bottoms liquid, the distillate is a perfluoroalkylethanol, a byproduct mixture of the alkene and water, and the bottom liquid is a solvent salt; and subjecting the obtained distillate to azeotropic distillation to obtain a by-produced olefin And water mixture,And a perfluoroalkylethanol product; subjecting a mixture of by-product olefins and water obtained by azeotropic distillation to standstill liquid separation to obtain a crude by-product olefin and water, and subjecting the crude by-product olefin to a drying treatment to obtain a byproduct olefin product , The water obtained by the separation can be recycled for the hydrolysis of perfluoroalkylethyl iodide;The solvent of the bottom liquid solvent obtained by the vacuum distillation is treated with a strong alkali and then filtered to obtain a mixed solvent and metal iodide. The mixed solvent can be recovered for hydrolysis of perfluoroalkylethyl iodide. Reaction feeding formula shown in Table 1, the reaction parameters and the implementation of control results shown in Table 2.
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