[ CAS No. 1150164-80-9 ]

Name: 1150164-80-9|Ethyl 2,2-difluoro-2-(2-methoxyphenyl)acetate|95%
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Quality Control of [ 1150164-80-9 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 1150164-80-9 ]

CAS No. :	1150164-80-9	MDL No. :	MFCD12026027
Formula :	C₁₁H₁₂F₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	230.21 g/mol	Pubchem ID :	46739353
Synonyms :

Calculated chemistry of of [ 1150164-80-9 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.59
TPSA :	35.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.245 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.148 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0551 mg/ml ; 0.000239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Safety of [ 1150164-80-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1150164-80-9 ]

* 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.

Upstream synthesis route of [ 1150164-80-9 ]
Downstream synthetic route of [ 1150164-80-9 ]

[ 1150164-80-9 ] Synthesis Path-Upstream 1~4

1
[ 529-28-2 ]
[ 667-27-6 ]
[ 1150164-80-9 ]

Yield	Reaction Conditions	Operation in experiment
96%	With copper In dimethyl sulfoxide at 60℃; for 12 h; Inert atmosphere	General procedure: To a suspension of activated Cu powder (2.6 eq.) in DMSO (0.38 M) was added the appropriate aryl iodide (1.0 eq.) and ethyl bromodifluoroacetate (1.0 eq.) or ethyl bromofluoroacetate (1.0 eq.) under nitrogen atmosphere. The reaction mixture was stirred at 60°C for 12 h. The reaction mixture was filtered through a pad of Celite® and washed with Et2O. The mixture was washed with aq. NH4Cl (sat., 2x) and brine (2x), then dried over MgSO4, filtered and concentrated in vacuo. The crude product was purified by silica gel column chromatography.

Reference： [1] Synlett, 2016, vol. 27, # 1, p. 25 - 28
[2] Organic Letters, 2013, vol. 15, # 11, p. 2648 - 2651
[3] European Journal of Organic Chemistry, 2016, vol. 2016, # 33, p. 5529 - 5538
[4] European Journal of Organic Chemistry, 2017, vol. 2017, # 40, p. 6052 - 6059

2
[ 667-27-6 ]
[ 100-66-3 ]
[ 915133-57-2 ]
[ 1150164-80-9 ]
[ 112545-98-9 ]

Reference： [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 8, p. 1719 - 1726
[2] Advanced Synthesis and Catalysis, 2014, vol. 356, # 13, p. 2741 - 2748

3
[ 100-66-3 ]
[ 205865-67-4 ]
[ 915133-57-2 ]
[ 1150164-80-9 ]
[ 112545-98-9 ]

Reference： [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 28, p. 4916 - 4921

4
[ 90-04-0 ]
[ 1150164-80-9 ]

Reference： [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 33, p. 5529 - 5538

[ 1150164-80-9 ] Synthesis Path-Downstream 1~19

Yield	Reaction Conditions	Operation in experiment
79%	With fac-tris(2-phenylpyridinato-N,C2')iridium(III); potassium tert-butylate; In dimethyl sulfoxide; at 20.0℃;Inert atmosphere; UV-irradiation;	General procedure: 0.1 mmol of 1,4-dimethoxybenzene was charged into the reactor, After degassing, argon was filled. A solution of 0.002 mmol of [Ru (bpy) 3] Cl2 in 0.4 mL of DMF and 0.2 mmol of TMEDA were then added to the reactor.And 0.3 mmol of ethyl bromodifluoroacetate (BrCF2COOEt) were added to the reactor to prepare a reaction mixture.The reaction mixture was stirred in an argon atmosphere,The stirred reaction mixture was irradiated with 7 W of visible light using blue LED at room temperature. Thereafter, the reaction mixture was continuously stirred to maintain the reaction, and the progress of the reaction was observed by TLC or gas chromatography.When the reaction is completed after about 18 to 24 hours,The reaction mixture was diluted with ethyl acetate, washed with ammonium chloride solution and brine, and the obtained organic layer was dried over MgSO4 and concentrated in vacuo to give the product. The product was purified by column chromatography to give -CF2CO2Et The introduced arene was obtained.The yield of isobutylene with -CF2CO2Et was determined by gas chromatography and 19F NMR spectroscopy. The results are shown in Table 1.

2
[ 1150164-80-9 ]
[ 1250773-62-6 ]

Yield	Reaction Conditions	Operation in experiment
66%	With water; potassium carbonate; In methanol; at 20.0℃; for 12.0h;	General procedure: To a solution of an appropriate ethyl alpha,alpha-difluoroaryl acetate (1.0 eq.) in MeOH (0.33 M) was added 1 M aq. K2CO3 (3.0 eq.). The reaction mixture was stirred at room temperature for 12 h before diluting with Et2O. The reaction mixture was extracted with aq. NaHCO3 (sat., 3x). The combined aqueous layers were acidified to pH 1 and extracted with Et2O (3x), then the combined organic phases were washed with brine, dried over MgSO4 and concentrated in vacuo. Products were purified by washing with n-pentane.

Reference： [1]Organic Letters,2013,vol. 15,p. 2648 - 2651
[2]Synlett,2016,vol. 27,p. 25 - 28
[3]European Journal of Organic Chemistry,2016,vol. 2016,p. 5529 - 5538
[4]European Journal of Organic Chemistry,2017,vol. 2017,p. 6052 - 6059

3
[ 1150164-80-9 ]
[ 395-48-2 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 2648 - 2651

4
[ 529-28-2 ]
[ 667-27-6 ]
[ 1150164-80-9 ]

Yield	Reaction Conditions	Operation in experiment
96%	With copper; In dimethyl sulfoxide; at 60.0℃; for 12.0h;Inert atmosphere;	General procedure: To a suspension of activated Cu powder (2.6 eq.) in DMSO (0.38 M) was added the appropriate aryl iodide (1.0 eq.) and ethyl bromodifluoroacetate (1.0 eq.) or ethyl bromofluoroacetate (1.0 eq.) under nitrogen atmosphere. The reaction mixture was stirred at 60C for 12 h. The reaction mixture was filtered through a pad of Celite and washed with Et2O. The mixture was washed with aq. NH4Cl (sat., 2x) and brine (2x), then dried over MgSO4, filtered and concentrated in vacuo. The crude product was purified by silica gel column chromatography.

Reference： [1]Synlett,2016,vol. 27,p. 25 - 28
[2]Organic Letters,2013,vol. 15,p. 2648 - 2651
[3]European Journal of Organic Chemistry,2016,vol. 2016,p. 5529 - 5538

5
[ 667-27-6 ]
[ 100-66-3 ]
[ 915133-57-2 ]
[ 1150164-80-9 ]
[ 112545-98-9 ]

Reference： [1]European Journal of Organic Chemistry,2015,vol. 2015,p. 1719 - 1726
[2]Advanced Synthesis and Catalysis,2014,vol. 356,p. 2741 - 2748

6
[ 1150164-80-9 ]
C₈H₇F₂⁽¹⁸⁾FO [ No CAS ]

Reference： [1]Synlett,2016,vol. 27,p. 25 - 28

7
[ 1150164-80-9 ]
1-[bromo(difluoro)methyl]-2-methoxybenzene [ No CAS ]

Reference： [1]Synlett,2016,vol. 27,p. 25 - 28

8
[ 1150164-80-9 ]
C₉H₇ClF₂O₂ [ No CAS ]

Reference： [1]Synlett,2016,vol. 27,p. 25 - 28

9
[ 1150164-80-9 ]
2,2-difluoro-2-(2-methoxyphenyl)-N-(quinolin-8-yl)acetamide [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2016,vol. 2016,p. 5529 - 5538

10
[ 1150164-80-9 ]
butyl (E)-3-{2-[1,1-difluoro-2-oxo-2-(quinolin-8-ylamino)ethyl]-3-methoxyphenyl}acrylate [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2016,vol. 2016,p. 5529 - 5538

11
[ 90-04-0 ]
[ 1150164-80-9 ]

Reference： [1]European Journal of Organic Chemistry,2016,vol. 2016,p. 5529 - 5538

12
[ 100-66-3 ]
[ 205865-67-4 ]
[ 915133-57-2 ]
[ 1150164-80-9 ]
[ 112545-98-9 ]

Reference： [1]European Journal of Organic Chemistry,2016,vol. 2016,p. 4916 - 4921

13
[ 1150164-80-9 ]
3-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1,3-dimethylindolin-2-one [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2017,vol. 2017,p. 6052 - 6059

14
[ 1150164-80-9 ]
C₉H₁₁F₂NO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: ammonia / methanol / 2 h / 20 °C 2: borane-THF / tetrahydrofuran / 12 h / 0 - 70 °C