[ CAS No. 363-72-4 ] {[proInfo.proName]}

Name: 363-72-4|Pentafluorobenzene|97%
Brand: Ambeed
SKU: A776900
Price: 6.0 USD
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Limited Quantity	USD 15-60
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Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
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3d Animation Molecule Structure of 363-72-4

Structure of 363-72-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 363-72-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 363-72-4 ]

SDS Specification

Alternatived Products of [ 363-72-4 ]

Product Details of [ 363-72-4 ]

CAS No. :	363-72-4	MDL No. :	MFCD00000286
Formula :	C₆HF₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WACNXHCZHTVBJM-UHFFFAOYSA-N
M.W :	168.06	Pubchem ID :	9696
Synonyms :

Calculated chemistry of [ 363-72-4 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.23
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.44

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.222 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.12 mg/ml ; 0.00666 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0274 mg/ml ; 0.000163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Safety of [ 363-72-4 ]

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P261-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 363-72-4 ]

* 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 [ 363-72-4 ]
Downstream synthetic route of [ 363-72-4 ]

[ 363-72-4 ] Synthesis Path-Upstream 1~8

1
[ 363-72-4 ]
[ 769-39-1 ]

Reference： [1] Journal of Organic Chemistry, 1991, vol. 56, # 26, p. 7350 - 7354

2
[ 363-72-4 ]
[ 769-39-1 ]
[ 123271-00-1 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1989, vol. 25, # 2.2, p. 317 - 319[2] Zhurnal Organicheskoi Khimii, 1989, vol. 25, # 2, p. 355 - 357
[3] Journal of Organic Chemistry USSR (English Translation), 1989, vol. 25, # 2.2, p. 317 - 319[4] Zhurnal Organicheskoi Khimii, 1989, vol. 25, # 2, p. 355 - 357

3
[ 363-72-4 ]
[ 685-64-3 ]
[ 769-39-1 ]
[ 60890-56-4 ]
[ 3467-85-4 ]

Reference： [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330

4
[ 50-00-0 ]
[ 363-72-4 ]
[ 440-60-8 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 21, p. 10874 - 10882

5
[ 363-72-4 ]
[ 832-53-1 ]

Reference： [1] Phosphorus and Sulfur and the Related Elements, 1982, vol. 13, p. 189 - 212

6
[ 363-72-4 ]
[ 700-17-4 ]

Reference： [1] Russian Chemical Bulletin, 2007, vol. 56, # 11, p. 2239 - 2246
[2] Patent: CN108314624, 2018, A,

7
[ 363-72-4 ]
[ 700-17-4 ]

Reference： [1] Russian Chemical Bulletin, 2007, vol. 56, # 11, p. 2239 - 2246

8
[ 67-56-1 ]
[ 363-72-4 ]
[ 4084-38-2 ]
[ 464-72-2 ]
[ 53072-18-7 ]

Reference： [1] Tetrahedron, 1991, vol. 47, # 27, p. 5029 - 5042

[ 363-72-4 ] Synthesis Path-Downstream 1~88

1
[ 363-72-4 ]
[ 827-15-6 ]

Yield	Reaction Conditions	Operation in experiment
99%	With 1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane; sodium t-butanolate; In N,N-dimethyl-formamide; at 20℃; for 0.166667h;	Compound pentafluorobenzene (1 mmol, 168.1 mg)Perfluoroiodobutane (1.1 mmol, 380.5 mg) was placed in a 10 mL round-bottomed flask that was coated with tin foil.Added 5 mL of N,N-dimethylformamide and sodium tert-butoxide (0.5 mmol, 48.1 mg).Stir at room temperature for 10 minutes,TLC monitored the endpoint of the reaction.The mixture was poured into water and extracted with dichloromethane. The organic phase was collected and dried. The dichloromethane was removed by rotary evaporation at low temperature to obtain a crude product.The crude product was passed through silica gel column chromatography and petroleum ether as eluent.Pentafluoroiodobenzene (colorless liquid, 291 mg, yield 99%) was obtained.
87%	With N-iodo-succinimide; sulfuric acid; at 35℃; for 8h;	To the 2000 ml reactor was charged 504.2 g of pentafluorobenzene, 2250 grams of concentrated sulfuric acid, Open the stir, Control the stirring speed of 350r / min, The control temperature is 35 C, The addition of 1012.5 g of N-iodosuccinimide at a uniform rate took 6 hours, Add 168.75 grams per hour, Add complete control kettle temperature 35 maintain temperature 2 hours insulation end, Static stratification, The upper layer was extracted with dichloromethane, The extracted oil and product layers are combined, The dichloromethane solvent was concentrated at atmospheric pressure, Then add aqueous sodium bisulfite solution, Steam distillation to remove the tar in the product, Steam distillation of the product and then distillation, 775 grams of product, Pentafluorobenzene content of 99%, The yield is 87% based on pentafluorobenzene.

Reference： [1]Organic and Biomolecular Chemistry,2018,vol. 16,p. 886 - 890
[2]Patent: CN107501023,2017,A .Location in patent: Paragraph 0041; 0042
[3]Angewandte Chemie - International Edition,2018,vol. 57,p. 187 - 191
Angew. Chem.,2018,vol. 130,p. 193 - 197,5
[4]Journal of the American Chemical Society,2004,vol. 126,p. 15770 - 15776
[5]Patent: CN106365950,2017,A .Location in patent: Paragraph 0022; 0023; 0024; 0025; 0026; 0027
[6]Organic Letters,2009,vol. 11,p. 421 - 423
[7]Synthesis,2011,p. 739 - 744
[8]Journal of the Chemical Society,1959,p. 166,170
[9]Australian Journal of Chemistry,1982,vol. 35,p. 1587 - 1597
[10]Journal of Fluorine Chemistry,1980,vol. 15,p. 85 - 88

2
[ 363-72-4 ]
[ 16932-44-8 ]
[ 51207-28-4 ]

Reference： [1]Acta Chemica Scandinavica (1947),1973,vol. 27,p. 2717 - 2721

3
[ 67-56-1 ]
[ 363-72-4 ]
[ 4084-38-2 ]
[ 464-72-2 ]
[ 53072-18-7 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 5029 - 5042

4
[ 363-72-4 ]
[ 327-54-8 ]
[ 551-62-2 ]
[ 2367-82-0 ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 16191 - 16196
Angew. Chem.,2017,vol. 129,p. 16409 - 16414,6
[2]Journal of Organic Chemistry,1991,vol. 56,p. 3646 - 3651
[3]Journal of Organic Chemistry,1991,vol. 56,p. 3646 - 3651
[4]Journal of Organic Chemistry,1991,vol. 56,p. 3646 - 3651
[5]Journal of Organic Chemistry,1987,vol. 52,p. 252 - 256
[6]Journal of Physical Chemistry,1987,vol. 91,p. 298 - 305

5
[ 363-72-4 ]
[ 769-39-1 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 7350 - 7354

6
[ 14353-86-7 ]
[ 363-72-4 ]
[ 2508-19-2 ]
bis(pentafluorophenyl)iodine 2,4,6-trinitrobenzenesulfonate [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,1993,vol. 60,p. 79 - 83

7
[ 344-04-7 ]
[ 363-72-4 ]
[ 434-90-2 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 5097 - 5100

8
[ 5153-40-2 ]
[ 363-72-4 ]
2',3',4',5',6'-pentamethyl-2,3,4,5,6-pentafluoro-1,1'-biphenyl [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 5097 - 5100

9
[ 827-15-6 ]
2,6-difluorophenylxenon fluoride [ No CAS ]
[ 372-18-9 ]
[ 363-72-4 ]
[ 13697-89-7 ]

Reference： [1]Journal of Fluorine Chemistry,2006,vol. 127,p. 1440 - 1445

10
[ 363-72-4 ]
[ 700-17-4 ]

Reference： [1]Russian Chemical Bulletin,2007,vol. 56,p. 2239 - 2246
[2]Patent: CN108314624,2018,A

11
[ 363-72-4 ]
[ 700-17-4 ]
2,4,5-trifluoro-1,3-phenylenediamine [ No CAS ]

Reference： [1]Russian Chemical Bulletin,2007,vol. 56,p. 2239 - 2246

12
[ 2062-98-8 ]
[ 879-05-0 ]
[ 363-72-4 ]
[ 70627-95-1 ]
[ 70627-96-2 ]

Reference： [1]Journal of Fluorine Chemistry,1979,vol. 13,p. 337,339, 340, 344, 348
[2]Journal of Fluorine Chemistry,1979,vol. 13,p. 337,339, 340, 344, 348
[3]Gmelin Handbuch der Anorganischen Chemie,Gmelin Handbook: F: PerFHalOrg.SVol.1, 2.2, page 20 - 27
[4]Gmelin Handbuch der Anorganischen Chemie,Gmelin Handbook: F: PerFHalOrg.SVol.1, 2.2, page 20 - 27

13
[ 126-33-0 ]
[ 363-72-4 ]
[ 7697-37-2 ]
[ 880-78-4 ]

Reference： [1]Journal of the Chemical Society C: Organic,1966,p. 2323 - 2324
[2]Gmelin Handbuch der Anorganischen Chemie,Gmelin Handbook: F: PerFHalOrg.8, 2.4, page 2 - 54

14
[ 110-86-1 ]
[ 14096-51-6 ]
[ 363-72-4 ]
[ 92181-58-3 ]
[ 124-38-9 ]

Reference： [1]Polyhedron,1998,vol. 17,p. 791 - 802
[2]Polyhedron,1998,vol. 17,p. 791 - 802
[3]Polyhedron,1998,vol. 17,p. 791 - 802
[4]Polyhedron,1998,vol. 17,p. 791 - 802
[5]Polyhedron,1998,vol. 17,p. 791 - 802

15
[ 14096-51-6 ]
[ 75669-81-7 ]
[ 363-72-4 ]
[ 92181-59-4 ]

Reference： [1]Australian Journal of Chemistry,1986,vol. 39,p. 2013 - 2026
[2]Australian Journal of Chemistry,1986,vol. 39,p. 2013 - 2026

16
[ 1295-35-8 ]
[ 363-72-4 ]
[ 554-70-1 ]
trans-Ni(PEt₃)2(C₆F₄H)F [ No CAS ]

Reference： [1]Organometallics,1997,vol. 16,p. 4920 - 4928

17
[ 14096-51-6 ]
[ 108-99-6 ]
[ 363-72-4 ]
[ 207923-10-2 ]
[ 124-38-9 ]

Reference： [1]Polyhedron,1998,vol. 17,p. 791 - 802
[2]Polyhedron,1998,vol. 17,p. 791 - 802

18
[ 1582-24-7 ]
[ 3862-73-5 ]
[ 1111790-46-5 ]
[ 363-72-4 ]
[ 434-90-2 ]

Reference： [1]Synlett,2008,p. 2888 - 2892

19
[ 1582-24-7 ]
[ 106-49-0 ]
[ 363-72-4 ]
[ 434-90-2 ]
[ 36375-81-2 ]

Reference： [1]Synlett,2008,p. 2888 - 2892

20
[ 1582-24-7 ]
[ 104-94-9 ]
[ 36475-51-1 ]
[ 363-72-4 ]
[ 434-90-2 ]

Reference： [1]Synlett,2008,p. 2888 - 2892

21
[ 29504-81-2 ]
[ 363-72-4 ]
2,5-bis(pentafluorophenyl)thiophene [ No CAS ]

Reference： [1]Chemical Communications,2009,p. 6433 - 6435

22
[ 363-72-4 ]
[ 10602-03-6 ]
[ 1208365-08-5 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 2522 - 2523

23
[ 363-72-4 ]
[ 536-74-3 ]
[ 886-66-8 ]
[ 434-90-2 ]
[ 13509-88-1 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 2522 - 2523

24
[ 363-72-4 ]
[ 6280-88-2 ]
[ 1218780-40-5 ]

Yield	Reaction Conditions	Operation in experiment
53%	With triphenylphosphine; silver carbonate; palladium dichloride In dimethyl sulfoxide at 130℃; for 12h; Inert atmosphere;

Reference： [1]Xie, Kai; Yang, Zhiyong; Zhou, Xingjian; Li, Xiujian; Wang, Sizhuo; Tan, Ze; An, Xiangyu; Guo, Can-Cheng [Organic Letters, 2010, vol. 12, # 7, p. 1564 - 1567]

25
[ 363-72-4 ]
[ 27329-27-7 ]
[ 1218780-41-6 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 882 - 893
[2]Organic Letters,2010,vol. 12,p. 1564 - 1567

26
[ 69550-28-3 ]
[ 363-72-4 ]
[ 1224321-77-0 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 5580 - 5581
[2]Green Chemistry,2020,vol. 22,p. 5648 - 5655
[3]Catalysis science and technology,2013,vol. 3,p. 2892 - 2897

27
[ 1081-34-1 ]
[ 363-72-4 ]
5,5"-diperfluorophenyl-2,2':5',2"-tertthiophene [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 12850 - 12852

28
[ 1295-35-8 ]
[ 363-72-4 ]
[ 2622-14-2 ]
[ 1259372-94-5 ]
[ 1259372-93-4 ]

Reference： [1]Dalton Transactions,2010,vol. 39,p. 10483 - 10494

29
[ 1295-35-8 ]
[ 1942-45-6 ]
[ 363-72-4 ]
[ 2622-14-2 ]
(C₆F₅)Ni(P(C₆H₁₁)3)(C₄H(C₃H₇)4) [ No CAS ]

Reference： [1]Dalton Transactions,2010,vol. 39,p. 10483 - 10494

30
[ 363-72-4 ]
[ 456-55-3 ]
[ 1260506-71-5 ]
[ 1260506-70-4 ]

Reference： [1]Organic Letters,2011,vol. 13,p. 276 - 279

31
[ 23806-24-8 ]
[ 363-72-4 ]
[ 1244039-11-9 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 882 - 893

32
[ 24673-56-1 ]
[ 363-72-4 ]
[ 1263757-14-7 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 882 - 893

33
[ 363-72-4 ]
[ 704-45-0 ]
[ 1261815-02-4 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 882 - 893

34
[ 685-83-6 ]
[ 363-72-4 ]
[ 13648-83-4 ]

Reference： [1]European Journal of Inorganic Chemistry,2011,p. 2588 - 2596

35
[ 827-15-6 ]
[ 81290-20-2 ]
[ 363-72-4 ]
[ 434-90-2 ]
[ 434-64-0 ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: To a well stirred mixture of AgF (1.27 g, 10 mmol) in 10 ml of DMF, Me3SiCF3 (1.7 g, 12 mmol) was added at room temperature. The mixture was stirred for 20 min and copper powder (1.0 g, 15 mmol) was added. After stirring for 4 h, the formation of CuCF3 was complete. The corresponding halogen containing compound (9 mmol) (in the case of 2,6-dibromopyridine, 4.5 mmol) was added and the reaction mixture was stirred under conditions surveyed in Table 1. The reaction was terminated unless signals of CuCF3 were no longer detected in the 19F NMR spectra. The mixture was filtered from the solid precipitate and poured into 50 ml of water. The organic layer was extracted with diethyl ether and dried over MgSO4. Ether was evaporated and the remainder was distilled under reduced pressure or crystallized.

Reference： [1]Journal of Fluorine Chemistry,2012,vol. 133,p. 67 - 71

36
[ 363-72-4 ]
[ 434-90-2 ]

Reference： [1]Organic Letters,2012,vol. 14,p. 1176 - 1179
[2]Tetrahedron,2013,vol. 69,p. 5751 - 5757
[3]Tetrahedron,2013,vol. 69,p. 5751 - 5757
[4]Dalton Transactions,2020,vol. 49,p. 2477 - 2486

37
[ 363-72-4 ]
[ 66107-32-2 ]
2’,3’,4’,5’,6’-pentafluoro-[1,1’-biphenyl]-4-carbonitrile [ No CAS ]