[ CAS No. 64248-57-3 ] {[proInfo.proName]}

Name: 64248-57-3|1,2-Difluoro-3-iodobenzene|98%
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SKU: A749827
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Quality Control of [ 64248-57-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 64248-57-3 ]

Product Details of [ 64248-57-3 ]

CAS No. :	64248-57-3	MDL No. :	MFCD08458090
Formula :	C₆H₃F₂I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXVGWYWOARYLCY-UHFFFAOYSA-N
M.W :	239.99	Pubchem ID :	19066658
Synonyms :

Calculated chemistry of [ 64248-57-3 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.08
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0651 mg/ml ; 0.000271 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.901 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0294 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Safety of [ 64248-57-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 64248-57-3 ]

* 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 [ 64248-57-3 ]
Downstream synthetic route of [ 64248-57-3 ]

[ 64248-57-3 ] Synthesis Path-Upstream 1~1

1
[ 124-38-9 ]
[ 64248-57-3 ]
[ 501433-05-2 ]

Reference： [1] European Journal of Organic Chemistry, 2002, # 19, p. 3351 - 3358

[ 64248-57-3 ] Synthesis Path-Downstream 1~30

1
[ 124-38-9 ]
[ 64248-57-3 ]
[ 501433-05-2 ]

Reference： [1]European Journal of Organic Chemistry,2002,p. 3351 - 3358

2
[ 64248-57-3 ]
[ 501433-06-3 ]

Yield	Reaction Conditions	Operation in experiment
		n-BuLi (3.7 mL, 6.0 mmol) and diisopropylamine (0.88 mL,6.4 mmol) were added to anhydrous THF (10 mL) at 78 C andstirred for 30 min. Compound 9 (0.49 mL, 5.0 mmol) was thenadded to the reaction mixture at 78 C and stirred for 1 h. Apre-cooled solution of I2 (1.28 g, 5.0 mmol) in THF (5 mL) was thenadded and stirred for a further 3 h, allowing the reaction to returnfrom 78 C to room temperature. After adding Na2S2O3 (10 mg,8.3 mmol) and stirring for a further 1 h, the reaction mixture wasextracted with diethyl ether. The organic layer was dried withNaSO4, filtered and evaporated. The crude product was purifiedby column chromatography on silica gel using hexane as the eluent.The colorless fraction was collected and evaporated to yieldwhite needle crystals (0.81 g, 72%).1H NMR (300 MHz, CDCl3) delta, ppm: 7.50-7.46 (1H, m, Ar-H),7.18-7.09 (1H, m, Ar-H), 6.89-6.81 (1H, m, Ar-H).

Reference： [1]European Journal of Organic Chemistry,2002,p. 3351 - 3358
[2]Polyhedron,2016,vol. 117,p. 265 - 272

3
[ 64248-57-3 ]
[ 542-92-7 ]
[ 61346-81-4 ]
[ 63608-69-5 ]

Yield	Reaction Conditions	Operation in experiment
	With magnesium In tetrahydrofuran

Reference： [1]Coe, Jotham W.; Wirtz, Michael C.; Bashore, Crystal G.; Candler, John [Organic Letters, 2004, vol. 6, # 10, p. 1589 - 1592]

4
[ 64248-57-3 ]
[ 501433-08-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 87 percent / LDA; I₂ / tetrahydrofuran; hexane / -75 °C 2: 77 percent / lithium 2,2,6,6-tetramethylpiperidine / tetrahydrofuran; hexane / -75 °C

Reference： [1]Rausis, Thierry; Schlosser, Manfred [European Journal of Organic Chemistry, 2002, # 19, p. 3351 - 3358]

5
[ 64248-57-3 ]
[ 333780-74-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 87 percent / LDA; I₂ / tetrahydrofuran; hexane / -75 °C 2: 77 percent / lithium 2,2,6,6-tetramethylpiperidine / tetrahydrofuran; hexane / -75 °C 3: 89 percent / iPrMgCl / diethyl ether / 0 °C

Reference： [1]Rausis, Thierry; Schlosser, Manfred [European Journal of Organic Chemistry, 2002, # 19, p. 3351 - 3358]

6
[ 64248-57-3 ]
methyl 2,3-difluoro-4,6-diiodobenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: 76 percent / LDA / tetrahydrofuran; hexane / -75 °C 2.1: LDA; I₂ / tetrahydrofuran; hexane / -75 °C 2.2: BF₃*Et₂O / 20 h / 25 °C

Reference： [1]Rausis, Thierry; Schlosser, Manfred [European Journal of Organic Chemistry, 2002, # 19, p. 3351 - 3358]

7
[ 64248-57-3 ]
2,3-difluoro-4,6-diiodobenzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 76 percent / LDA / tetrahydrofuran; hexane / -75 °C 2.1: LDA; I₂ / tetrahydrofuran; hexane / -75 °C 2.2: BF₃*Et₂O / 20 h / 25 °C 3.1: 5.0 g / t-BuOK; H₂O / diethyl ether / 2 h / 25 °C
	Multi-step reaction with 2 steps 1: 87 percent / LDA; I₂ / tetrahydrofuran; hexane / -75 °C 2: 72 percent / lithium 2,2,6,6-tetramethylpiperidine / tetrahydrofuran; hexane / -75 °C

Reference： [1]Rausis, Thierry; Schlosser, Manfred [European Journal of Organic Chemistry, 2002, # 19, p. 3351 - 3358]
[2]Rausis, Thierry; Schlosser, Manfred [European Journal of Organic Chemistry, 2002, # 19, p. 3351 - 3358]

Yield	Reaction Conditions	Operation in experiment
		Examples of the fluoroarylhalide represented by General Formula (5) specifically include ... 1-iodo-2,4,6-trifluorobenzene, 1-chloro-3,4,5-trifluorobenzene, 1-bromo-3,4,5-trifluorobenzene, 1-iodo-3,4,5-trifluorobenzene, 1-chloro-2,3-difluorobenzene, 1-bromo-2,3-difluorobenzene, 1-iodo-2,3-difluorobenzene, 1-chloro-2,4-difluorobenzene, 1-bromo-2,4-difluorobenzene, 1-iodo-2,4-difluorobenzene, 1-chloro-2,5-difluorobenzene, 1-bromo-2,5-difluorobenzene, 1-iodo-2,5-difluorobenzene, ...

9
[ 64248-57-3 ]
[ 2386-57-4 ]
[ 859538-20-8 ]

Yield	Reaction Conditions	Operation in experiment
72%	With copper(l) iodide; In N,N-dimethyl acetamide; at 111℃; for 20h;	1,2-Difluoro-3-iodobenzene (1.70 g; 7.08 mmol), 2.17 g (21.2 mmol) of sodium methanesulfonate and 4.03 g (21.2 mmol) of copper iodide were heated with stirring at 111 C for 20 hours in 50 ml ofN,N-dimethylacetamide. The reaction solution was filtered, chloroform was added to the filtrate and the mixture was washed with a saturated aqueous solution of sodium hydrogen carbonate. The organic layer was dried and concentrated and the resulting residue was purified by a silica gel column chromatography (hexane: ethyl acetate = 2:1) to give 987 mg (yield: 72%) of 1,2-difluoro-3-methanesulfonylbenzene as a colorless transparent solution. 4-[(1-Methyl-1H-pyrazol-3-yl)amino]quinazolin-6-ol (250 mg; 1.033 mmol) and 424 mg (2.219 mmol) of the above-prepared sulfone compound were added to a solution of 320 mg (2.857 mmol) of tert-butoxy potassium in 24 ml of N,N-dimethylacetamide and the mixture was stirred at 77C for 12 hours. To the reaction solution was added water followed by extracting with chloroform. The organic layer was dried and concentrated and the resulting residue was purified by a reversed phase preparative HPLC (0.1% TFA-containing water : acetonitrile = 90:10 ? 10:90) to give 120 mg (yield: 28%) of the title compound as a yellow solid. 1 HNMR (CDCl3 ) delta: 3.32 (3H, s), 3.85 (3H, s), 6.87 (1H, d, J = 2.3Hz), 7.36 (1H, d, J = 2.3Hz), 7.51-7.54 (2H, m), 7.71 (1H, dd, J = 9.0, 2.7Hz), 7.82 (1H, d, J = 2.7Hz), 7.93-7.95 (1H, m), 8.12 (1H, d, J = 9.0Hz), 8.76 (1H, s) ESI-MS(m/e):414[M+H]+

Reference： [1]Patent: EP1734040,2006,A1 .Location in patent: Page/Page column 60-61

10
[ 36437-19-1 ]
[ 64248-57-3 ]
[ 1152719-78-2 ]

Yield	Reaction Conditions	Operation in experiment
55%	Stage #1: 1-iodo-2,3-difluorobenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.0833333h; Stage #2: With di-tert-butyl-diazodicarboxylate In tetrahydrofuran; hexane at -78 - 23℃; for 0.5h; Stage #3: 2-chloromalonaldehyde With hydrogenchloride In tetrahydrofuran; 1,4-dioxane; hexane at 80℃; for 0.166667h;

Reference： [1]Gerstenberger, Brian S.; Rauckhorst, Mark R.; Starr, Jeremy T. [Organic Letters, 2009, vol. 11, # 10, p. 2097 - 2100]

11
[ 64248-57-3 ]
[ 108-24-7 ]
[ 1262239-33-7 ]

Yield	Reaction Conditions	Operation in experiment
25.5%	Stage #1: acetic anhydride With dihydrogen peroxide at 40℃; for 4h; Stage #2: 1-iodo-2,3-difluorobenzene at 40℃;	1 Preparation of 1,2-difluoro-3-iodobenzene diacetate: A solution of hydrogen peroxide (4.2 mL) and acetic anhydride (18.3 mL) was stirred at 40° C. for 4 h. At this time, the reaction was treated with 1,2-difluoro-3-iodo-benzene (5.0 g, 20.8 mmol). The resulting solution was stirred at 40° C. overnight. At this time, the solvent was removed in vacuo. The residue was washed with ether to afford 1,2-difluoro-3-iodobenzene diacetate (1.9 g, 25.5%); 1H NMR (300 MHz, CDCl3): δ 7.90-7.86 (m, 1H), 7.44-7.41 (m, 1H), 7.32-7.27 (s, 1H), 2.00 (s, 6H).

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG - US2011/21570, 2011, A1 Location in patent: Page/Page column 16

12
[ 64248-57-3 ]
[ 17573-94-3 ]
4-((2,3-difluorophenyl)ethynyl)-N,N-dimethylaniline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; N-ethyl-N,N-diisopropylamine In water at 75℃;	4-((2,3-Difluorophenyl)ethynyl)-N,N-dimethylaniline (2h) General procedure: A general procedure for the synthesis of diarylacetylenes 2 involved the addition of 2.0 mmol of arylacetylene to a mixture of 2.1 mmol of an aryliodide, 3.0 mmol of diisoproprylethylamine, 0.02 mmol of Pd(PPh3)4, and 0.02 mmol of CuI in water (7 mL). The mixture was stirred for 1-2 h at 75 °C. After cooling, the product was collected by filtration or extracted using dichloromethane and purified by recrystallization and/or chromatography.
65%	With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; N-ethyl-N,N-diisopropylamine In water at 75℃;	Synthesis of Diarylacetylenes General procedure: A general procedure for the synthesis of diarylacetylenes 2 involved the addition of 2.0 mmol of arylacetylene to a mixture of 2.1 mmol of an aryliodide, 3.0 mmol of diisoproprylethylamine, 0.02 mmol of Pd(PPh3)4,and 0.02 mmol of CuI in water (7 mL). The mixture was stirred for 1-2 h at 75°C. After cooling, the product was collected by filtration or extracted using dichloromethane and purified by recrystallization and/or chromatography.

Reference： [1]Sviripa, Vitaliy M.; Zhang, Wen; Kril, Liliia M.; Liu, Alice X.; Yuan, Yaxia; Zhan, Chang-Guo; Liu, Chunming; Watt, David S. [Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 15, p. 3638 - 3640]
[2]Sviripa, Vitaliy M.; Zhang, Wen; Kril, Liliia M.; Liu, Alice X.; Yuan, Yaxia; Zhan, Chang-Guo; Liu, Chunming; Watt, David S. [Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 15, p. 3638 - 3640]

13
[ 201230-82-2 ]
[ 64248-57-3 ]
[ 536-74-3 ]
8-fluoro-2-phenyl-4H-thiochromen-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61%	With sodiumsulfide nonahydrate; palladium diacetate; triethylamine; tri tert-butylphosphoniumtetrafluoroborate In acetonitrile at 40 - 80℃; for 36h; Inert atmosphere; Autoclave; Green chemistry;

Reference： [1]Shen, Chaoren; Spannenberg, Anke; Wu, Xiao-Feng [Angewandte Chemie - International Edition, 2016, vol. 55, # 16, p. 5067 - 5070][Angew. Chem., 2016, vol. 128, # 16, p. 5151 - 5154,4]

14
[ 367-11-3 ]
[ 64248-57-3 ]

Yield	Reaction Conditions	Operation in experiment
92%	Stage #1: ortho-difluorobenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1.16667h; Inert atmosphere; Stage #2: With iodine In tetrahydrofuran; hexane at -78 - 20℃; Inert atmosphere;
72%	Stage #1: ortho-difluorobenzene With n-butyllithium; diisopropylamine In tetrahydrofuran at -78℃; for 1h; Stage #2: With iodine In tetrahydrofuran at -78℃; for 3h;	2.12. Synthesis of 10 n-BuLi (3.7 mL, 6.0 mmol) and diisopropylamine (0.88 mL,6.4 mmol) were added to anhydrous THF (10 mL) at 78 C andstirred for 30 min. Compound 9 (0.49 mL, 5.0 mmol) was thenadded to the reaction mixture at 78 °C and stirred for 1 h. Apre-cooled solution of I2 (1.28 g, 5.0 mmol) in THF (5 mL) was thenadded and stirred for a further 3 h, allowing the reaction to returnfrom 78 °C to room temperature. After adding Na2S2O3 (10 mg,8.3 mmol) and stirring for a further 1 h, the reaction mixture wasextracted with diethyl ether. The organic layer was dried withNaSO4, filtered and evaporated. The crude product was purifiedby column chromatography on silica gel using hexane as the eluent.The colorless fraction was collected and evaporated to yieldwhite needle crystals (0.81 g, 72%).1H NMR (300 MHz, CDCl3) δ, ppm: 7.50-7.46 (1H, m, Ar-H),7.18-7.09 (1H, m, Ar-H), 6.89-6.81 (1H, m, Ar-H).

Reference： [1]Maiti, Buddhadev; Wang, Kunlun; Bhandari, Srijana; Bunge, Scott D.; Twieg, Robert J.; Dunietz, Barry D. [Journal of Materials Chemistry C, 2019, vol. 7, # 13, p. 3881 - 3888]
[2]Tsukada, Satoru; Kondo, Masataka; Sato, Hironobu; Gunji, Takahiro [Polyhedron, 2016, vol. 117, p. 265 - 272]

15
[ 56-41-7 ]
[ 64248-57-3 ]
C₉H₉F₂NO₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With copper(l) iodide; caesium carbonate In N,N-dimethyl-formamide at 90℃; for 24h; Inert atmosphere;

Reference： [1]Chacko, Shibin; Boshoff, Helena I. M.; Singh, Vinayak; Ferraris, Davide M.; Gollapalli, Deviprasad R.; Zhang, Minjia; Lawson, Ann P.; Pepi, Michael J.; Joachimiak, Andrzej; Rizzi, Menico; Mizrahi, Valerie; Cuny, Gregory D.; Hedstrom, Lizbeth [Journal of Medicinal Chemistry, 2018, vol. 61, # 11, p. 4739 - 4756]

16
[ 64248-57-3 ]
(S)-N-(2-(4-cyanophenyl)benzo[d] oxazol-5-yl)-2-((2,3-difluorophenyl)amino)propanamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: caesium carbonate; copper(l) iodide / N,N-dimethyl-formamide / 24 h / 90 °C / Inert atmosphere 2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 12 h / 0 - 20 °C

17
[ 64248-57-3 ]
[ 121219-16-7 ]
2,3,2′,3′-tetrafluorobiphenyl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	Stage #1: 1-iodo-2,3-difluorobenzene; (2,3-difluorophenyl)boronic acid With tetrakis(triphenylphosphine) palladium⁽⁰⁾ In 1,4-dioxane; water at 20℃; for 0.0833333h; Stage #2: With potassium carbonate In 1,4-dioxane; water for 48h; Reflux;

Reference： [1]Maiti, Buddhadev; Wang, Kunlun; Bhandari, Srijana; Bunge, Scott D.; Twieg, Robert J.; Dunietz, Barry D. [Journal of Materials Chemistry C, 2019, vol. 7, # 13, p. 3881 - 3888]

18
[ 64248-57-3 ]
4-iodo-2,3,2',3'-tetrafluorobiphenyl [ No CAS ]
4,4'-diiodo-2,3,2',3'-tetrafluorobiphenyl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / water; 1,4-dioxane / 0.08 h / 20 °C 1.2: 48 h / Reflux 2.1: n-butyllithium / tetrahydrofuran; hexane / 2.17 h / -78 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere

Reference： [1]Maiti, Buddhadev; Wang, Kunlun; Bhandari, Srijana; Bunge, Scott D.; Twieg, Robert J.; Dunietz, Barry D. [Journal of Materials Chemistry C, 2019, vol. 7, # 13, p. 3881 - 3888]

19
[ 153035-62-2 ]
[ 64248-57-3 ]
4§-ethyl-2,3-difluoro-p-terphenyl [ No CAS ]

Reference： [1]Journal of Molecular Liquids,2019,vol. 292

20
[ 153035-56-4 ]
[ 64248-57-3 ]
[ 122412-13-9 ]

Yield	Reaction Conditions	Operation in experiment
	With palladium diacetate; potassium carbonate In water; acetone

Reference： [1]Pytlarczyk; Dmochowska, Ewelina; Czerwiński, Michał; Herman [Journal of Molecular Liquids, 2019, vol. 292]

21
(4'-n-butylbiphen-4-yl)boronic acid [ No CAS ]
[ 64248-57-3 ]
4§-butyl-2,3-difluoro-p-terphenyl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With palladium diacetate; potassium carbonate In water; acetone

Reference： [1]Pytlarczyk; Dmochowska, Ewelina; Czerwiński, Michał; Herman [Journal of Molecular Liquids, 2019, vol. 292]

22
[ 64248-57-3 ]
[ 121554-18-5 ]
[ 151718-03-5 ]

Reference： [1]Journal of Molecular Liquids,2019,vol. 292

23
[ 51908-64-6 ]
[ 64248-57-3 ]
1-(4-chlorobut-1-yn-1-yl)-2,3-difluorobenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In 1,4-dioxane at 50℃;

Reference： [1]Fyfe, Tim J.; Kellam, Barrie; Sykes, David A.; Capuano, Ben; Scammells, Peter J.; Lane, J. Robert; Charlton, Steven J.; Mistry, Shailesh N. [Journal of Medicinal Chemistry, 2019, vol. 62, # 21, p. 9488 - 9520]

24
[ 64248-57-3 ]
3-(8-(bis(4-methoxybenzyl)amino)-2-formyl-5-(pyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)benzonitrile [ No CAS ]
[ 1068-55-9 ]
3-(8-amino-2-((2,3-difluorophenyl)(hydroxy)methyl)-5-(pyrimidin- 4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	Stage #1: 1-iodo-2,3-difluorobenzene; isopropylmagnesium chloride In tetrahydrofuran at -10℃; for 1h; Stage #2: 3-(8-(bis(4-methoxybenzyl)amino)-2-formyl-5-(pyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)benzonitrile In tetrahydrofuran at -10℃; for 0.5h; Stage #3: With trifluoroacetic acid at 80℃; for 0.333333h;	53 Example 53. 3-(8-Amino-2-((2,3-difluorophenyl)(hydroxy)methyl)-5-(pyrimidin- 4-yl)-j1,2,4jtriazolo jl,5-aj pyrazin-6-yl)benzonitrile, Peak 1 To a solution of 1,2-difluoro-3-iodobenzene (70 mg, 0.3 mmol) in tetrahydrofuran (1 mL), isopropylmagnesium chloride (150 pi, 2 M solution) was added at -10 °C, and the resulting mixture was stirred for 1 h before a solution of 3-(8- (bis(4-methoxybenzyl)amino)-2-formyl-5 -(pyrimidin-4-yl)- [1 ,2,4 jtriazolo [1,5 -ajpyrazin-6-yl)benzonitrile (60 mg, 0.1 mmol) in THF (lmL) was added at -10 °C. The reaction mixture was stirred for 30 mm, quenched with ammonium chloride solution (4 mL), and extracted with dichloromethane. The combined organic layers were concentrated under vacuum. The resulting material was dissolved in TFA (5 mL), and stirred at 80 °C for 20 mm. The reaction mixture was then cooled to roomtemperature, concentrated, and basified by adding aqeous NaHCO3 solution. The crude material was directly purified by a silica gel column to afford the desired product (30 mg, 70%) as a racemic mixture. The resulting product was then separated with chiral HPLC using a chiral column (Phenomenex Lux Sum Cellulose-4, 21 .2x250mm) and 40% EtOH in hexanes (20 mL/min) as the mobile phase. Peak 1was isolated, and further purified via preparative LC/MS (pH = 2, acetonitrile/water with TFA) to give the desired product as a TFA salt. LC-MS calculated for C23H15F2N80 (M+H): mlz = 457.1; found 457.0.

Reference： [1]Current Patent Assignee: INCYTE CORP - WO2020/10197, 2020, A1 Location in patent: Page/Page column 185-186

25
[ 64248-57-3 ]
(Z)-2-chloro-N-((Z)-4-(2,3-difluorobenzylidene)-1,3-oxathiolan-2-ylidene)aniline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / acetonitrile / 2 h / 80 °C / Inert atmosphere 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 1 h / 20 °C / Inert atmosphere

Reference： [1]Antony Savarimuthu, S.; Augustine Thomas, S.; Bera, Mrinal K.; Gandhi, Thirumanavelan; Leo Prakash, D. G. [Organic and biomolecular chemistry, 2020, vol. 18, # 18, p. 3552 - 3562]

26
[ 64248-57-3 ]
[ 107-19-7 ]
C₉H₆F₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In acetonitrile at 80℃; for 2h; Inert atmosphere;

Reference： [1]Antony Savarimuthu, S.; Augustine Thomas, S.; Bera, Mrinal K.; Gandhi, Thirumanavelan; Leo Prakash, D. G. [Organic and biomolecular chemistry, 2020, vol. 18, # 18, p. 3552 - 3562]

27
[ 64248-57-3 ]
(E)-4-(2,3-difluorostyryl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole-3-carbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine; bis(tri-t-butylphosphine)palladium⁽⁰⁾ / toluene / 80 °C / Inert atmosphere 2: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / 1,4-dioxane; water / 2 h / 100 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: BIOSPLICE THERAPEUTICS INC - WO2020/150545, 2020, A1

28
[ 64248-57-3 ]
(E)-4-((2-(4-(2,3-difluorostyryl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-3-yl)-1H-benzo[d]imidazol-5-yl)methyl)morpholine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: triethylamine; bis(tri-t-butylphosphine)palladium⁽⁰⁾ / toluene / 80 °C / Inert atmosphere 2: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / 1,4-dioxane; water / 2 h / 100 °C / Inert atmosphere 3: sulfur / N,N-dimethyl acetamide / 100 °C

Reference： [1]Current Patent Assignee: BIOSPLICE THERAPEUTICS INC - WO2020/150545, 2020, A1

29
[ 64248-57-3 ]
(E)-4-((2-(4-(2,3-difluorostyryl)-1H-pyrazol-3-yl)-1H-benzo[d]imidazol-5-yl)methyl)morpholine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: triethylamine; bis(tri-t-butylphosphine)palladium⁽⁰⁾ / toluene / 80 °C / Inert atmosphere 2: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium phosphate / 1,4-dioxane; water / 2 h / 100 °C / Inert atmosphere 3: sulfur / N,N-dimethyl acetamide / 100 °C 4: trifluoroacetic acid / 1,2-dichloro-ethane / 20 °C

Reference： [1]Current Patent Assignee: BIOSPLICE THERAPEUTICS INC - WO2020/150545, 2020, A1

30
[ 64248-57-3 ]
[ 75927-49-0 ]
(E)-2-(2,3-difluorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55.8%	With bis(tri-t-butylphosphine)palladium⁽⁰⁾; triethylamine In toluene at 80℃; Inert atmosphere;	1 Step 1 A solution of l,2-difluoro-3-iodobenzene (CIV) (3.1 g, 12.92 mmol, 1 eq) and 4,4,5,5-tetramethyl-2-vinyl-l,3,2-dioxaborolane (CV) (2.63 mL, 15.50 mmol) in toluene (10 mL) was added TEA (3.60 mL, 25.8 mmol) followed by Pd(t-Bu3P)2 (132 mg, 0.258 mmol) and resulting mixture was purged with argon, then capped and heated at 80°C for overnight. The solvent was evaporated under high vacuum and the residue purified on a silica gel column (0 60% EtOAc/hexane) to produce (E)-2-(2,3-difluorostyryl)-4,4,5,5-tetramethyl-l,3,2-dioxaborolane (CVI) as a light brown liquid (1.92 g, 7.22 mmol, 55.8% yield). ESIMS found C14H17BF2O2 mlz 267.1 (M+H).

Reference： [1]Current Patent Assignee: BIOSPLICE THERAPEUTICS INC - WO2020/150545, 2020, A1 Location in patent: Paragraph 0225

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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 64248-57-3 ] {[proInfo.proName]}

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[ 64248-57-3 ] Synthesis Path-Upstream 1~1

[ 64248-57-3 ] Synthesis Path-Downstream 1~30

Related Functional Groups of [ 64248-57-3 ]

Fluorinated Building Blocks

Aryls

Iodides

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[ 64248-57-3 ]