126120-85-2|2,2-Difluorobenzo[d][1,3]dioxole-4-carboxylic acid| Ambeed

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Quality Control of [ 126120-85-2 ] Purity: 98% SDS Specification

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Product Details of [ 126120-85-2 ]

CAS No. :	126120-85-2
Formula :	C₈H₄F₂O₄
M.W :	202.11
SMILES Code :	OC(=O)C1=CC=CC2=C1OC(F)(F)O2
MDL No. :	MFCD01631473
InChI Key :	ZGAQVJDFFVTWJK-UHFFFAOYSA-N
Pubchem ID :	2774067

Safety of [ 126120-85-2 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H302-H318-H410
Precautionary Statements:	P273-P280-P305+P351+P338
Class:	9
UN#:	3077
Packing Group:	Ⅲ

Application In Synthesis of [ 126120-85-2 ]

* 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 [ 126120-85-2 ]

[ 126120-85-2 ] Synthesis Path-Downstream 1~36

1
[ 624-92-0 ]
[ 126120-85-2 ]
2,2-difluoro-7-methylsulfanyl-1,3-benzodioxole-4-carboxylic acid [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1995,p. 1265 - 1272.

2
[ 126120-85-2 ]
7-chloro-2,2-difluoro-1,3-benzodioxole-4-carboxylic acid [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1995,p. 1265 - 1272.

3
[ 126120-85-2 ]
[ 74-88-4 ]
2,2-difluoro-7-methyl-1,3-benzodioxole-4-carboxylic acid [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1995,p. 1265 - 1272.

4
[ 1583-59-1 ]
[ 124-38-9 ]
[ 126120-85-2 ]

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

5
[ 67-56-1 ]
[ 126120-85-2 ]
[ 531508-32-4 ]

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

6
[ 917-54-4 ]
[ 126120-85-2 ]
[ 126120-83-0 ]

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

7
[ 126120-85-2 ]
[ 143096-86-0 ]

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

8
[ 126120-85-2 ]
[ 161886-18-6 ]

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

9
[ 126120-85-2 ]
[ 106876-54-4 ]

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

10
[ 126120-85-2 ]
(2,2-difluorobenzo[d][1,3]dioxol-4-yl)methanamine [ No CAS ]

References: [1]European Journal of Organic Chemistry,2003,p. 452 - 462.
[2]European Journal of Organic Chemistry,2003,p. 452 - 462.
[3]European Journal of Organic Chemistry,2003,p. 452 - 462.
[4]European Journal of Organic Chemistry,2003,p. 452 - 462.

11
[ 126120-85-2 ]
[ 106876-53-3 ]

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

12
[ 126120-85-2 ]
(2,2-difluoro-1,3-benzodioxol-4-yl)ethanone oxime [ No CAS ]

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

13
[ 67-72-1 ]
[ 126120-85-2 ]
7-chloro-2,2-difluoro-1,3-benzodioxole-4-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	With hydrogenchloride; n-butyllithium; In tetrahydrofuran; hexane; water;	a) 7.5 g (0.038 mol) of <strong>[126120-85-2]2,2-difluoro-1,3-benzodioxole-4-carboxylic acid</strong>, prepared according to the process described in European Application 0,333,658, are dissolved, with stirring and under an argon atmosphere, in 75 ml of dry tetrahydrofuran (THF). ml (0.081 mol) of n-butyllithium in solution in hexane are run in dropwise at -70 C. After stirring for 1 hour, 8.9 g (0.038 mol) of hexachloroethane in solution in 50 ml of dry tetrahydrofuran (THF) are run in. After 2 hours at -70 C., the temperature is allowed to return to 10 C. The reaction mixture is hydrolyzed with 150 ml of ice-cold water and brought to a pH of approximately 1 by addition of 1N hydrochloric acid. The aqueous phase is extracted with ether, dried over magnesium sulphate and concentrated under vacuum. The solid is washed with heptane to give 3.7 g (0.016 mol) of 7-chloro-<strong>[126120-85-2]2,2-difluoro-1,3-benzodioxole-4-carboxylic acid</strong> (yield: 42%; melting point: 185 C.).

References: [1]Patent: US5945382,1999,A .

Yield	Reaction Conditions	Operation in experiment
61%		EXAMPLE 7 The procedure of Example 1 is followed except that CO2 is passed in instead of adding trifluoroacetyl-N-methylpiperazide. 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid is obtained in a yield of 61%.

15
[ 126120-85-2 ]
[ 162506-37-8 ]
[ 143096-86-0 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; In 1,2-dichloro-ethane; N,N-dimethyl-formamide; toluene;	Reference Example 4 <strong>[126120-85-2]2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid</strong> (15.0 g) was dissolved in 1,2-dichloroethane and N,N-dimethylformamide and thionyl chloride (10.6 g) added. The mixture was heated under reflux for 1 hour, and the solvent evaporated in vacuo. The residue was dissolved in toluene and re-evaporated to yield 2,2-difluoro-1,3-benzodioxol-4-oyl chloride (17.35 g). By proceeding in a similar manner 2,2-difluoro-7-methylsulphenyl-1,3-benzodioxol-4-oyl chloride was prepared.

References: [1]Patent: US5489570,1996,A .

16
N'-tetramethylethylenediamine [ No CAS ]
[ 624-92-0 ]
[ 126120-85-2 ]
2,2-difluoro-7-methylsulfanyl-1,3-benzodioxole-4-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; In tetrahydrofuran; hexane;	Reference Example 5 A solution of n-butyllithium (88ml of 2.5M solution in hexane) was diluted with dry hexane under an inert atmosphere, cooled to 5 C. and N,N,N', N'-tetramethylethylenediamine (33 ml) in dry hexane added dropwise. Dry tetrahydrofuran was added at -35 C., the mixture cooled to -70 C. and <strong>[126120-85-2]2,2-difluoro-1,3-benzodioxole-4-carboxylic acid</strong> (20.2 g) in dry tetrahydrofuran added during 1.5 hours keeping the temperature below -62 C. After 20 hours at -75 C., dimethyldisulphide (25 ml) was added during 30 minutes, and the mixture stirred at that temperature overnight and then at room temperature for 24 hours. The mixture was poured into ice water, washed with ether and acidified to pH 1 with conc. hydrochloric acid. This was extracted with ether, the extracts washed with brine and dried over anhydrous magnesium sulphate. Evaporation of the solvent gave 2,2-difluoro-7-methylsulphenyl-1,3-benzodioxole-4-carboxylic acid (17.75 g) NMR (D6 DMSO); delta7.65 (1H,d), 7.25 (1H,d), 2.6 (3H,s).

References: [1]Patent: US5489570,1996,A .

17
[ 1404097-19-3 ]
[ 126120-85-2 ]
[ 1404097-46-6 ]

References: [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 9958 - 9972.

18
[ 1431663-88-5 ]
[ 126120-85-2 ]
[ 1445595-38-9 ]

Yield	Reaction Conditions	Operation in experiment
82%		General procedure: Carboxylic acid (1.lq;), HOBT (1.45q) and EDCI.HCI (1.3q) dissolved in DMF( 1 ml/mmol)were stirred at 25C for 0.5-2hours, then (D27-46) (leq.) dissolved in DMF were added.After 2 hours the mixture was diluted with dichloromethane, washed with an aqueoussaturated solution of NH4CI first and with an aqueous saturated solution of NaHCO3 after. The crude was purified by silica gel column chromatography (DCM to DCM/MeOH = 9/1 or Cyclohexane/AcOEt =1/1 to AcOEt 100%).
82%		General procedure: Carboxylic acid (1.1 q), HOBT (1.45 q) and EDCI.HCl (1.3 q) dissolved in DMF (1 ml/mmol) were stirred at 25 C. for 0.5-2 hours, then (D27-46) (1 eq.) dissolved in DMF were added. After 2 hours the mixture was diluted with dichloromethane, washed with an aqueous saturated solution of NH4Cl first and with an aqueous saturated solution of NaHCO3 after. The crude was purified by silica gel column chromatography (DCM to DCM/MeOH=9/1 or Cyclohexane/AcOEt=1/1 to AcOEt 100%).

References: [1]Patent: WO2013/92893,2013,A1 .Location in patent: Page/Page column 54; 55; 56; 57.
[2]Patent: US2014/357653,2014,A1 .Location in patent: Paragraph 0358; 0359; 0363.

19
[ 1637586-31-2 ]
[ 126120-85-2 ]
[ 1637586-83-4 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 14h;	General procedure: To a solution of substituted benzoic acid (2.0 mmol), EDCI (1.5 mmol) and DMAP (1.0 mmol) in DCM (10 mL), 4 (2.0 mmol) was added and the mixture stirred at room temperature for 14 h. Thereaction mixture was then extracted with DCM and water, and the organic layer was washed with brineand dried over anhydrous sodium sulfate. The solvent was removed under reduced pressure. The residue was purified by column chromatography on silica gel to afford the title compounds.

References: [1]Molecules,2014,vol. 19,p. 6163 - 6183.

20
[ 6638-79-5 ]
[ 126120-85-2 ]
N-methoxy-N-methyl-2,2-difluorobenzo[1,3]dioxane-4-carboxylic acid amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Reference Production Example 140 (0878) A mixture of 2.0 g of <strong>[126120-85-2]2,2-difluorobenzo[1,3]dioxane-4-carboxylic acid</strong> and 10 mL of thionyl chloride was stirred while heating under reflux for 3 hours, and then the solvent was distilled off under reduced pressure. To this were added chloroform, 1.07 g of N,O-dimethylhydroxylamine hydrochloride, and 3 mL of triethylamine, followed by stirring at room temperature for 13 hours. After completion of the reaction, an aqueous saturated sodium hydrogen carbonate solution was added, followed by stirring and further extraction with chloroform. The organic layer was dried over anhydrous sodium sulfate and then concentrated to obtain a crude product. The obtained crude product was subjected to silica gel column chromatography to obtain N-methoxy-N-methyl-<strong>[126120-85-2]2,2-difluorobenzo[1,3]dioxane-4-carboxylic acid</strong> amide (C140A). 1H-NMR (CDCl3) delta (ppm): 7.29-7.25 (1H, m), 7.15-7.12 (2H, m), 3.63 (3H, s), 3.38 (3H, s).

References: [1]Patent: EP2927218,2015,A1 .Location in patent: Paragraph 0878.

21
[ 75-16-1 ]
[ 126120-85-2 ]
[ 126120-83-0 ]

References: [1]Patent: WO2018/97318,2018,A1 .Location in patent: Paragraph 0709-0710.

22
[ 126120-85-2 ]
[ 1103246-97-4 ]

Yield	Reaction Conditions	Operation in experiment
43%	With sulfuric acid; nitric acid; at 0 - 20℃;	[0453] To a suspension of Example 72a (1 g, 4.95 mmol) in con.H2SC>4 (4 mL) was cooled at 0C. Then a mixture of con.H2S04 (1 mL) and HN03 (0.5 mL) was added. The resulting mixture was slowly warmed to r.t. and stirred overnight. The mixture was poured into ice water, and stirred for 20 min. The suspension was filtered, and the solid was washed with water (5 mL*2), and dried to give the desired product Example 72b (520 mg, yield 43%) as a yellowsolid. LCMS [M-l] = 245.9
	With sulfuric acid; nitric acid; at 0℃; for 3h;	To a solution of 2,2-difluoro-1 ,3-benzodioxole-4-carboxylic acid (1 0.0 g, 49.5 mmol) inconcentrated H2S04 (70 ml) was added nitrating mixture (Conc.H2S04: Conc.HN03, 6:5,15 55 ml) at ooc and the reaction mixture was stirred at ooc for 3h. Progress of the reactionwas monitored by TLC and LCMS. After completion, the reaction mixture was poured intocrushed ice, filtered, washed with H20 (200 ml) and dried in vacuum to afford 2,2-difluoro-6-nitro-1 ,3-benzodioxole-4-carboxylic acid X-4a (9.80 g crude) as an off-whitesolid used in the next step without further purification.20 Basic LCMS Method 2 (ES-): 245.75 (M-H)-, 73% purity.1H NMR (400 MHz, DMSO-d6) o 8.42 (d, J=2.45 Hz, 1 H) 8.62 (d, J=2.45 Hz, 1 H) 14.34(brs, 1 H).

References: [1]Patent: WO2018/151830,2018,A1 .Location in patent: Paragraph 0453; 0551.
[2]Patent: WO2018/122232,2018,A1 .Location in patent: Page/Page column 204.

23
[ 126120-85-2 ]
6-amino-2,2-d ifluoro-1,3-benzodioxole-4-carboxylic acid [ No CAS ]

References: [1]Patent: WO2018/122232,2018,A1 .

24
[ 126120-85-2 ]
2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylic acid [ No CAS ]

References: [1]Patent: WO2018/122232,2018,A1 .
[2]Patent: WO2018/151830,2018,A1 .

25
[ 126120-85-2 ]
2,2-difluoro-6-iodo-1,3-benzodioxol-4-amine [ No CAS ]

References: [1]Patent: WO2018/122232,2018,A1 .

26
[ 126120-85-2 ]
7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile [ No CAS ]

References: [1]Patent: WO2018/122232,2018,A1 .

27
[ 126120-85-2 ]
C₉H₅F₂NO₆ [ No CAS ]