[ CAS No. 1583-59-1 ] 2,2-Difluorobenzo[d][1,3]dioxole

Cat. No.: A996708

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2D 3D

Structure of 1583-59-1 * Storage: Inert atmosphere,2-8°C

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* Storage: Inert atmosphere,2-8°C

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Quality Control of [ 1583-59-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1583-59-1 ]

Specification

Alternatived Products of [ 1583-59-1 ]

Product Details of [ 1583-59-1 ]

CAS No. :	1583-59-1	MDL No. :	MFCD00236217
Formula :	C₇H₄F₂O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DGCOGZQDAXUUBY-UHFFFAOYSA-N
M.W :	158.10	Pubchem ID :	74103
Synonyms :

Calculated chemistry of [ 1583-59-1 ] Expand+

Safety of [ 1583-59-1 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P272-P280-P303+P361+P353-P333+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315-H317	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1583-59-1 ]

* 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 [ 1583-59-1 ]

[ 1583-59-1 ] Synthesis Path-Downstream 1~21

2
[ 75-21-8 ]
[ 1583-59-1 ]
[ 334778-39-1 ]

Yield	Reaction Conditions	Operation in experiment
38%		2,2-Difluoro-1,3-benzodioxole (0.56 mL, 5.0 mmol) was added to a solution of sec-butyllithium (in THF, 10 mL, 5.0 mmol) in cyclohexane at -78 C. The reaction mixture was treated with ethylene oxide (2.2 g, 50 mmol) and allowed to warm to 23 C. After 2 h, the reaction mixture was diluted with ether (100 mL), washed with water (5×25 mL) then brine (2×25 mL). The organic layer was dried (Na2SO4), concentrated in vacuo and the residue was purified by silica gel column chromatography (5-50% EtOAc in hexanes) to yield 2-(2,2-difluorobenzo[1,3]dioxol-4-yl)ethanol (286 mg, 38%).

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462
[2]European Journal of Organic Chemistry,2001,p. 691 - 695
[3]Patent: US2006/211603,2006,A1 .Location in patent: Page/Page column 64-65

3
[ 1583-59-1 ]
[ 124-38-9 ]
[ 126120-85-2 ]

Reference： [1]European Journal of Organic Chemistry,2001,p. 691 - 695

4
[ 503-30-0 ]
[ 1583-59-1 ]
[ 531508-38-0 ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

5
[ 50-00-0 ]
[ 1583-59-1 ]
[ 157437-25-7 ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

6
[ 1583-59-1 ]
[ 127333-93-1 ]
4-(2,2-difluoro-1,3-dioxol-4-yl)-1-butanol [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

7
[ 1583-59-1 ]
fluorodimethoxyborane-diethyl etherate [ No CAS ]
dimethoxy-(2,2-difluoro-1,3-benzodioxol-4-yl)borane [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

8
[ 1583-59-1 ]
[ 144584-66-7 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; bromine; In tetrahydrofuran; hexane; water;	STR15 To 15.8 g (0.1 mol) of <strong>[1583-59-1]2,2-difluorobenzodioxole</strong> (compare e.g. DE-OS (German Published Specification) 19 21 741) in 80 ml of absolute tetrahydrofuran are added dropwise under a dry nitrogen atmosphere at -78 C. within 1 hour with stirring 45 ml (0.11 mol) of n-butyllithium (2.5 molar in n-hexane), and after stirring for 1 hour at -78 C. 16 g (0.1 mol) of bromine are then added dropwise with stirring at -78 C. The mixture is stirred for a further 90 minutes at -78 C. then allowed to come to room temperature, and is hydrolyzed with 75 ml of 10 per cent hydrochloric acid. For work-up the organic phase is separated off, washed with 1 normal hydrochloric acid, dried over sodium sulphate, concentrated in vacuo and the residue is distilled in a water pump vacuum. 11.3 g (46% of theory) of 4-bromo-<strong>[1583-59-1]2,2-difluorobenzodioxole</strong> are obtained of boiling point 74 C. to 75 C. at 20 mbar.

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462
[2]Patent: US5258526,1993,A

9
[ 1583-59-1 ]
4-azido-2,2-difluoro-1,3-benzodioxole [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

10
[ 1583-59-1 ]
[ 106876-54-4 ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462
[2]European Journal of Organic Chemistry,2003,p. 452 - 462
[3]Patent: CN109020964,2018,A
[4]Patent: CN109020965,2018,A
[5]Patent: CN109053703,2018,A

11
[ 1583-59-1 ]
[ 531508-54-0 ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

12
[ 1583-59-1 ]
[ 68-12-2 ]
[ 119895-68-0 ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

13
[ 1583-59-1 ]
[ 79-22-1 ]
[ 531508-32-4 ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

14
[ 1583-59-1 ]
[ 95-92-1 ]
ethyl (2,2-difluoro-1,3-benzodioxol-4-yl)oxoacetate [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

15
[ 1583-59-1 ]
[ 77-78-1 ]
[ 72769-03-0 ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 452 - 462

16
[ 75-77-4 ]
[ 1583-59-1 ]
[ 126120-90-9 ]

Reference： [1]European Journal of Organic Chemistry,2004,p. 64 - 68

17
[ 75-77-4 ]
[ 1583-59-1 ]
[ 663934-11-0 ]

Reference： [1]European Journal of Organic Chemistry,2004,p. 64 - 68

18
[ 1583-59-1 ]
[ 994-30-9 ]
[ 663934-00-7 ]

Reference： [1]European Journal of Organic Chemistry,2004,p. 64 - 68

19
[ 2032-75-9 ]
[ 1583-59-1 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen fluoride; at 0 - 50℃; under 4 - 5 Torr;	1040g of mixture obtained with the reaction of step (a) were introduced into a 3-litre steel reactor, and the system was cooled to 0-3C under stirring. Metering of the hydrofluoric acid in portions of 70 ml each for a total amount of 280 g was started. During addition, the vent of the reactor was left open; at the end of the addition it was re-closed, and the internal pressure was allowed to rise to 4-5 atm. After approximately 15 minutes following upon each addition, the hydrochloric acid formed was vented, and a fresh addition of hydrofluoric acid was made. At the end of this addition, the reaction mixture was heated to approximately 50C to remove any excess of hydrofluoric acid. The product was purified by distillation, first eliminating the residual hydrofluoric acid, and rectification was performed to obtain the product of the titre. There were obtained 1805 g of the product with a purity of 99.9 % (GC). The global yield of chlorination, fluorination and distillation was 83%.
	With 2,4-dichloro-benzotrifluoride; hydrogen fluoride; at 0 - 50℃; under 3040.2 - 3800.26 Torr;	846 g of mixture obtained with the reaction of step (a) were introduced in a 3-litre steel reactor, and the system was cooled to 0-4C under stirring. Metering of the hydrofluoric acid in portions (70 ml, 80 ml, 80 ml) was started for a total amount of 230 g. During the addition, the vent of the reactor was left open; at the end of the addition, it was re-closed, and the internal pressure was allowed to rise to 4-5 atm. After approximately 15 minutes following upon each addition, the hydrochloric acid formed was vented, and a new addition of hydrofluoric acid was performed. At the end of this operation, the reaction mixture was heated to approximately 50C to remove the excess hydrofluoric acid. The product was purified by distillation, first eliminating the residual hydrofluoric acid, and rectification was then performed to obtain the product of the titre. There were obtained 373 g, with a purity of 99.9 % (GC). The global yield of chlorination, fluorination and distillation was 85%.
28.8 g	With hydrogen fluoride; for 2h;	24 ml (0.2 mol) of a pepper ring was added to a 250 ml lined PTFE stainless steel flask,Phosphonium chloride 97.6g and phosphorus pentachloride 83.3g (0.4m0l), the temperature rose to reflux reaction, GC detection of raw material pepper ring content of less than 0.2% reaction end; the reaction solution distillation distillation distillation of by-product three Phosphorus chloride and solvent phosphorus oxychloride, vacuum distillation temperature of 110 C, vacuum degree of -0.095MPa; vacuum distillation after the end of cooling to 4 C, in the vacuum of -0.095MPa drop Plus hydrogen fluoride liquid 8g (0.4mol), dropping finished, incubated for 2 hours, and then release the by-product of hydrogen chloride, and then add saturated sodium carbonate solution, adjust the solution PH value of 6.5 ~ 7.5, stirring 0.5 hours, , The organic layer was distilled after the colorless transparent liquid for the finished 2,2 - difluoro - 1, 3 - benzodiazepine 28.8g, yield 99.8%, GC purity 99.8%

Reference： [1]Journal of Fluorine Chemistry,2006,vol. 127,p. 85 - 90
[2]Patent: EP1502908,2005,A1 .Location in patent: Page 4
[3]Patent: EP1502908,2005,A1 .Location in patent: Page 4
[4]Patent: CN106810530,2017,A .Location in patent: Paragraph 0008; 0011

20
[ 1583-59-1 ]
[ 33070-32-5 ]

Yield	Reaction Conditions	Operation in experiment
80%	With bromine; In water; at 25 - 85℃; for 9h;Reflux;	2, 2-difluoro-l, 3-benzodioxole (200g, 1.27mol) and water (456g, 25.3mol) were placed in a 1000 mL round -bottomed flask fitted with a mechanical stirrer, reflux condenser and pressure equalizing addition funnel. Bromine (284g, 1.77mol) was added drop-wise at 25C for one hour. During addition, the temperature of the mass was raised from 25C to 85C. The temperature of the reaction mass was maintained at 85C for 8 hours. The progress of the reaction was monitored by liquid chromatography. The temperature of the reaction mass was brought down to 25C. The layers were separated, the organic layer was washed with sodium bisulphite solution followed by sodium bicarbonate solutionto obtain the title compound. The crude mass was purified by vacuum distillation. Yield (%) : 80 Purity (%) : 99.8 (by liquid chromatography)
75%	With bromine; iron; at 20 - 30℃;Inert atmosphere; Large scale;	250.0 kg (1.581 kmol) of <strong>[1583-59-1]2,2-difluorobenzodioxole</strong> was placed in a 500 L lined PTFE enamel kettle, and 25.0 kg of iron filings were added under stirring, and the inside of the kettle was replaced with nitrogen. The reaction temperature was controlled at 20 to 30 C, and 250.0 kg (1.564 kmol) of bromine was added dropwise over 8 to 10 hours, and the tail gas was absorbed by liquid alkali. After the completion of the reaction, the reaction system was pumped into another 2000 L reaction vessel containing 1000 kg of cold water, and the temperature was controlled to 30 C or lower. The reaction was quenched by dropwise addition of 100 kg of 25% sodium hydrogen sulfite solution, and the pH of the system was adjusted to 8-9 by dropwise addition of 32% liquid alkali. The temperature was raised to 100 C and the product was distilled off by steam distillation. Approximately 310 kg of a crude 5-bromo-2,2-difluoropipepene ring was obtained, and further separated to obtain a 5-bromo-<strong>[1583-59-1]2,2-difluorobenzodioxole</strong> 250 kg (1.181 kmol), a purity of 99%, and a yield of 75%.
538 g	With hydrogen bromide; dihydrogen peroxide; at 10 - 70℃;	Example 1Process of preparation of 5-bromo-<strong>[1583-59-1]2,2-difluoro-1,3-benzodioxole</strong> A mixture of 2,2-difluoro-l ,3-benzodioxote (560 g) and Hydrogen bromide(l 100 g, Assay 47%) were taken in a reaction vessel fitted with cold condenser. The reaction mixture was cooled to 10C and 30 % Hydrogen Peroxide solution (806 g) was added slowly in lot wise. Upon completion of addition, the temperature of the reaction mixture was cautiously raised to 70C. The organic layer was separated and washed with 20 % of sodium metabisulfite and then washed with 20% of potassium bicarbonate solution. The organic layer was dried over magnesium sulfate and filtered. The filtrate was distilled under high vacuum to obtain the title compound. Yield: 538 g

Reference： [1]Patent: WO2017/46816,2017,A2 .Location in patent: Page/Page column 9-10
[2]Patent: CN109503544,2019,A .Location in patent: Paragraph 0042-0044
[3]Patent: EP1595877,2005,A1 .Location in patent: Page/Page column 4
[4]European Journal of Organic Chemistry,2004,p. 64 - 68
[5]Patent: WO2016/38627,2016,A1 .Location in patent: Page/Page column 4

21
[ 1583-59-1 ]
5-bromo-2,2-difluoro-1,3-benzodioxole-4-carboxylic acid [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2004,p. 64 - 68

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Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.65
TPSA :	18.46 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	2.23

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

Log S (ESOL) :	-2.8
Solubility :	0.251 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.463 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.327 mg/ml ; 0.00207 mol/l
Class :	Soluble

[ CAS No. 1583-59-1 ] 2,2-Difluorobenzo[d][1,3]dioxole

Quality Control of [ 1583-59-1 ]

Related Doc. of [ 1583-59-1 ]

Product Details of [ 1583-59-1 ]

Calculated chemistry of [ 1583-59-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1583-59-1 ]

Application In Synthesis of [ 1583-59-1 ]

[ 1583-59-1 ] Synthesis Path-Downstream 1~21

Technical Information