[ CAS No. 455-13-0 ] {[proInfo.proName]}

Name: 455-13-0|4-Iodobenzotrifluoride|98% (stabilized with Copper chip)
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SKU: A161839
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Quality Control of [ 455-13-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 455-13-0 ]

Product Details of [ 455-13-0 ]

CAS No. :	455-13-0	MDL No. :	MFCD00039398
Formula :	C₇H₄F₃I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SKGRFPGOGCHDPC-UHFFFAOYSA-N
M.W :	272.01	Pubchem ID :	67993
Synonyms :

Calculated chemistry of [ 455-13-0 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.16
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0201 mg/ml ; 0.0000738 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.29
Solubility :	0.14 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0159 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Safety of [ 455-13-0 ]

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 [ 455-13-0 ]

* 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 [ 455-13-0 ]
Downstream synthetic route of [ 455-13-0 ]

[ 455-13-0 ] Synthesis Path-Upstream 1~11

1
[ 455-13-0 ]
[ 1639128-66-7 ]
[ 579-66-8 ]
[ 455-14-1 ]
[ 1616514-80-7 ]
[ 1616514-86-3 ]

Reference： [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 27, p. 4952 - 4963

2
[ 455-13-0 ]
[ 75-24-1 ]
[ 35779-04-5 ]

Reference： [1] Chemical Communications, 2009, # 40, p. 6011 - 6013

3
[ 455-13-0 ]
[ 67-64-1 ]
[ 713-45-1 ]

Reference： [1] Journal of the American Chemical Society, 2011, vol. 133, # 14, p. 5194 - 5197

4
[ 455-13-0 ]
[ 1639128-65-6 ]
[ 455-14-1 ]
[ 24549-06-2 ]
[ 1616514-73-8 ]
[ 1616514-85-2 ]

Reference： [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 27, p. 4952 - 4963

5
[ 15226-74-1 ]
[ 455-13-0 ]
[ 1891-90-3 ]

Yield	Reaction Conditions	Operation in experiment
79%	With 1H-imidazole; 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; ammonium chloride; N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 90℃; for 3 h; Sealed tube	General procedure: To a stirred solution of aryl halide (Br/I) (1 mmol) in dry dioxane in a 25 mL sealed tube, was added Pd(OAc)2 (5 molpercent), dppf (6 mol percent), DIPEA (2 mmol), imidazole (0.25 mmol), ammonium chloride (2 mmol) and then Co2(CO)8 (0.3 mmol). The seal tube was closed immediately and stirred at 90 °C for 3h. After the reaction time the reaction mixture was cooled to room temperature. The reaction mixture was filtered through celite pad and washed with dioxane, the filtrate was concentrated under reduced pressure and the residue obtained was purified by column chromatography.

Reference： [1] Tetrahedron Letters, 2015, vol. 56, # 34, p. 4864 - 4867

6
[ 64-18-6 ]
[ 455-13-0 ]
[ 1891-90-3 ]

Reference： [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 48, p. 7222 - 7225

7
[ 455-13-0 ]
[ 64-19-7 ]
[ 32857-62-8 ]

Reference： [1] ChemCatChem, 2014, vol. 6, # 6, p. 1589 - 1593

8
[ 42142-52-9 ]
[ 455-13-0 ]
[ 56296-78-7 ]

Reference： [1] Patent: US2007/10678, 2007, A1, . Location in patent: Page/Page column 7
[2] Patent: WO2007/6132, 2007, A1, . Location in patent: Page/Page column 20

9
[ 455-13-0 ]
[ 87199-17-5 ]
[ 90035-34-0 ]

Reference： [1] Tetrahedron Letters, 1999, vol. 40, # 32, p. 5813 - 5816

10
[ 455-13-0 ]
[ 1122-91-4 ]
[ 90035-34-0 ]

Reference： [1] Tetrahedron Letters, 2004, vol. 45, # 20, p. 3909 - 3912

11
[ 455-13-0 ]
[ 1242770-50-8 ]

Reference： [1] Chemistry Letters, 2013, vol. 42, # 10, p. 1128 - 1130

[ 455-13-0 ] Synthesis Path-Downstream 1~88

1
[ 624-38-4 ]
[ 2923-18-4 ]
[ 433-19-2 ]
[ 455-13-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 921 - 926

2
[ 455-13-0 ]
[ 2923-18-4 ]
[ 433-19-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 921 - 926

3
[ 1885-38-7 ]
[ 455-13-0 ]
[ 581-80-6 ]
(E)-3-[4-(trifluoromethyl)phenyl]-3-phenyl-2-propenenitrile [ No CAS ]

Reference： [1]Synlett,1997,vol. 1997,p. 1157 - 1158

4
[ 1003-31-2 ]
[ 455-13-0 ]
[ 200358-06-1 ]

Reference： [1]Tetrahedron Letters,1997,vol. 38,p. 8867 - 8870

5
[ 1003-31-2 ]
[ 455-13-0 ]
[ 581-80-6 ]
[ 200358-06-1 ]

Reference： [1]Journal of Organometallic Chemistry,1998,vol. 567,p. 49 - 55

6
[ 455-13-0 ]
[ 87199-17-5 ]
[ 90035-34-0 ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 5813 - 5816

7
[ 201230-82-2 ]
[ 455-13-0 ]
[ 84889-09-8 ]
N-[(S)-1-((S)-1-Carbamoyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-4-trifluoromethyl-benzamide [ No CAS ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 7843 - 7846

8
[ 24434-84-2 ]
[ 455-13-0 ]
[ 581-80-6 ]
2-(4-(trifluoromethyl)phenyl)benzo[b]thiophene-3-carbonitrile [ No CAS ]

Reference： [1]Tetrahedron Letters,2002,vol. 43,p. 1829 - 1833

9
[ 1885-38-7 ]
[ 455-13-0 ]
(E)-3-[4-(trifluoromethyl)phenyl]-3-phenyl-2-propenenitrile [ No CAS ]

Reference： [1]Synthesis,2002,p. 1903 - 1911

10
[ 5381-20-4 ]
[ 455-13-0 ]
[ 581-80-6 ]
[ 693228-25-0 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 3221 - 3230

11
[ 455-13-0 ]
[ 1122-91-4 ]
[ 90035-34-0 ]

Reference： [1]Tetrahedron Letters,2004,vol. 45,p. 3909 - 3912

12
[ 455-13-0 ]
bis{μ-[2-(dimethylamino)ethanolato-N,O:O]tetramethyldialuminum [ No CAS ]
[ 6140-17-6 ]

Reference： [1]Synthesis,2006,p. 111 - 114

13
[ 455-13-0 ]
bis{μ-[2-(methylamino)ethanolato-N,O:O]tetraethyldiindium [ No CAS ]
[ 6140-17-6 ]

Reference： [1]Synthesis,2006,p. 111 - 114

14
[ 455-13-0 ]
bis{μ-[2-(methylamino)ethanolato-N,O:O]tetramethyldigallium [ No CAS ]
[ 6140-17-6 ]

Reference： [1]Synthesis,2006,p. 111 - 114

15
[ 455-13-0 ]
[ 171596-36-4 ]
(6R,12aR)-6-benzo[1,3]dioxol-5-yl-2-(4-trifluoromethylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido-[3,4-b]indole-1,4-dione [ No CAS ]
(6R,12aS)-6-benzo[1,3]dioxol-5-yl-2-(4-trifluoromethylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 789 - 792

16
[ 455-13-0 ]
[ 670-95-1 ]
4⁽⁵⁾-phenyl-2-[(4-trifluoromethyl)phenyl]-1H-imidazole [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 8543 - 8546

17
[ 64-17-5 ]
[ 201230-82-2 ]
[ 455-13-0 ]
[ 583-02-8 ]

Reference： [1]Organic and Biomolecular Chemistry,2007,vol. 5,p. 65 - 68
[2]Organic process research and development,2011,vol. 15,p. 717 - 720

18
[ 455-13-0 ]
[ 25519-78-2 ]
1-(4-trifluoromethylphenyl)-4-(4-fluorobenzoyl)piperidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15%	With potassium phosphate; copper(l) iodide; In ethylene glycol; isopropyl alcohol; at 75℃;	Copper iodide [(LOMG,] 0. [05MMOL),] [K3PO4] (636mg, [3MMOL)] and [4- (4-] fluorobenzoyl) piperidine hydrochloride (292mg, [1.] [2MMOL)] were put into a glass tube. The tube was sealed with a subaseal and evacuated and back filled with Argon. This Argon purge was repeated three times. Isopropanol [(LML),] ethylene glycol [(111) 1)] and 4- [IODOBENZOTRIFLUORIDE] (272mg, [LMMOL)] were then added by syringe. The reaction was warmed to [75C] and left to stir at this temperature over night. The reaction was cooled to room temperature and partitioned between water [(10ML)] and ether (15ml). The layers were separated and the aqueous layer was reextracted with ether. The combined organic layers were washed with brine, dried [(MGS04),] filtered and evaporated to yield an oil. This oil was purified by column chromatography (lOg Silica, eluting with 10% EtOAc/isohexane to 40% EtOAc/isohexane) to yield a solid (54mg, 15%). NMR (DMSO-d6): 1.60 (m, 2H), 1.85 (br d, 2H), 3.00 (t, 2H), 3.70 (m, 1H), 3.90 (br d, 2H), 7.05 (d, 2H), 7.35 (t, 2H), 7.45 (d, 2H), 8.10 (m, 2H); m/z 352.

Reference： [1]Patent: WO2004/33427,2004,A1 .Location in patent: Page 103

19
[ 455-13-0 ]
[ 408492-27-3 ]
2,6-dichloro-4-[4-(trifluoromethyl)phenyl]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	With sodium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; water; at 90℃; for 15.0h;	To a mixture of the pinacol ester of Description 47 (1.0 g, 3.65 mmol) and 4- IODOBENZOTRIFLUORIDE (2.0 g, 7.35 mmol) in anhydrous dioxane (25 ml) was added (1,1'- bis (diphenylphosphino) ferrocene) -dichloropalladium (0.14 g, 1.91 mmol) and saturated aqueous sodium carbonate solution (4 ml). Nitrogen was bubbled through the mixture for 5 minutes and the reaction was then heated with stirring at 90 C for 15 hours under an atmosphere of nitrogen. The mixture was allowed to cool to room temperature and poured onto a mixture of ethyl acetate/water (100 ml/30 ml). The phases were separated and the aqueous phase was extracted two times more with ethyl acetate. The combined organic layers were washed with brine, dried over sodium sulfate and adsorbed onto silica gel. Purification by flash chromatography (10% ethyl acetate-iso-hexane) yielded the title compound (0.59 g, 56 %) as a white solid.

Reference： [1]Patent: WO2004/46133,2004,A1 .Location in patent: Page 35

20
[ 20196-21-8 ]
[ 455-13-0 ]
4-(4-Trifluoromethylphenyl)-thiomorpholin-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Preparation 5 4-(4-Trifluoromethylphenyl)-<strong>[20196-21-8]thiomorpholin-3-one</strong>. A mixture of <strong>[20196-21-8]thiomorpholin-3-one</strong> (500 mg, 4.27 mmol), 4-trifluoromethyl-1-iodobenzene (1.25 mL, 8.5 mmol) and copper metal (814 mg, 12.8 mmol) was heated in a sealed glass tube at 185-200 C. for 18 hours. The residue was then purified by flash chromatography to give 260 mg of the title product as a white solid. M.p. 85-87 C. Mass spectrum 262 (M-1). 1H-NMR (CDCl3, 400 MHz) d 7.62 (2H, d), 7.37 (2H, d), 3.97 (2H, t), 3.43 (2H, s), 3.01 (2H, t).
		Preparation 5 4-(4-Trifluoromethylphenyl)-<strong>[20196-21-8]thiomorpholin-3-one</strong> A mixture of <strong>[20196-21-8]thiomorpholin-3-one</strong> (500 mg, 4.27 mmol), 4-trifluoromethyl-1-iodobenzene (1.25 mL, 8.5 mmol) and copper metal (814 mg, 12.8 mmol) was heated in a sealed glass tube at 185-200 C. for 18 hours. The residue was then purified by flash chromatography to give 260 mg of the title product as a white solid. M.p. 85-87 C. Mass spectrum 262 (M+1). 1H-NMR (CDCl3, 400 MHz) d 7.62 (2H, d), 7.37 (2H, d), 3.97 (2H, t), 3.43 (2H, s), 3.01 (2H, t).

Reference： [1]Patent: US2002/49214,2002,A1
[2]Patent: US6423708,2002,B1

21
[ 455-13-0 ]
[ 12775-96-1 ]
[ 50650-59-4 ]
4-trifluoromethyl-1-(4-trifluoromethylphenyl)-2-pyridone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N-methyl-acetamide;	EXAMPLE 3 This example illustrates the preparation of 4-trifluoromethyl-1-(4-trifluoromethylphenyl)-2-pyridone (Compound 3). A well-stirred mixture of <strong>[50650-59-4]4-trifluoromethyl-2-pyridone</strong> (500 mg, 3 mmol), 4-iodobenzotrifluoride (2.5 ml), potassium carbonate (500 mg, 3.6 mmol) copper powder (10 mg, 0.16 mmol) and dimethylformamide (2 ml) was heated under reflux in a nitrogen atmosphere for 24 hours. The reaction mixture was poured into saturated aqueous ammonium chloride solution and extracted with ethyl acetate. The organic layer was washed with water, dried over magnesium sulphate and evaporated in vacuo to give a brownish residue which was purified by chromatography on silica using a 35:65 mixture of diethylether and petrol as eluent, followed by crystallisation from petroleum ether (60-80 C. boiling range) to give the required compound (250 mg, mp 104.5-105 C.); delta(CDCl3) 7.8 (2H,d), 7.52 (2H,d), 7.44 (1H,dd), 6.95 (1H,s), 6.41 (1H,dd).

Reference： [1]Patent: US4866078,1989,A

22
[ 42142-52-9 ]
[ 455-13-0 ]
[ 56296-78-7 ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of N-methyl-3-hydroxy-3-phenylpropylamine (1.65 g, 10 mmol), 4-iodobenzotrifluoride (3.25 g, 12 mmol), cuprous bromide (0.17 g), cesium carbonate (3.9 g, 12 mmol) and xylenes (1 mL) was stirred under nitrogen at 130 C. until reaction completion as determined by 1H NMR (16 hours). The reaction mixture was cooled to room temperature, diluted with methyl t-butyl ether (20 mL), filtered, and rinsed with more methyl t-butyl ether. 20% HCl solution in isopropanol (3 mL) was added and the resulting solution was evaporated to dryness to yield a solid residue. The residue was stirred with methyl t-butyl ether (20 mL) for 1 hour at room temperature and the suspension was filtered and washed with more methyl t-butyl ether to give 2.4 g of N-methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine hydrochloride (Fluoxetine hydrochloride) as a white solid. 1H NMR spectrum of the product is identical to that of Example 3.
		Example 4; A mixture of N-methyl-3-hydroxy-3-phenylpropylamine (1.65 g, 10 mmol), 4-iodobenzotrifluoride (3.25 g, 12 mmol), cuprous bromide (0.17 g), cesium carbonate (3.9 g, 12 mmol) and xylenes (1 ml_) was stirred under nitrogen at 1300C until reaction completion as determined by 1H NMR (16 hours). The reaction mixture was cooled to room temperature, diluted with methyl f- butyl ether (20 ml_), filtered, and rinsed with more methyl f-butyl ether. 20% HCI solution in isopropanol (3 ml_) was added and the resulting solution was evaporated to dryness to yield a solid residue. The residue was stirred with methyl f-butyl ether (20 ml_) for 1 hour at room temperature and the suspension was filtered and washed with more methyl f-butyl ether to give 2.4 g of N-methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine hydrochloride (Fluoxetine hydrochloride) as a white solid. 1H NMR spectrum of the product is identical to that of Example 3.

Reference： [1]Patent: US2007/10678,2007,A1 .Location in patent: Page/Page column 7
[2]Patent: WO2007/6132,2007,A1 .Location in patent: Page/Page column 20

23
[ 2199-49-7 ]
[ 455-13-0 ]
[ 875657-48-0 ]

Reference： [1]Patent: WO2006/13939,2006,A1 .Location in patent: Page/Page column 43-44

24
[ 6214-23-9 ]
[ 624-38-4 ]
[ 455-13-0 ]
methyl (Z)-3-{(4'-trifluoromethylbiphenyl)-4-yl}-2-propenoate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2008,vol. 73,p. 1601 - 1604

25
[ 1826-11-5 ]
[ 455-13-0 ]
2-phenyl-5-(4-(trifluoromethyl)phenyl)thiazole [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2007,vol. 46,p. 7996 - 8000

26
[ 455-13-0 ]
[ 5142-75-6 ]
[ 613-33-2 ]
[ 97067-18-0 ]

Reference： [1]Tetrahedron,2008,vol. 64,p. 5762 - 5772

27
[ 455-13-0 ]
[ 13737-04-7 ]
[ 203065-88-7 ]

Reference： [1]Tetrahedron Letters,2008,vol. 49,p. 6314 - 6315

28
[ 455-13-0 ]
[ 15366-34-4 ]
[ 1143521-29-2 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium phosphate;copper(l) iodide; (1S,2S)-N,N'-dimethyl-1,2-diaminocyclohexane; In toluene; at 110℃; for 16h;	Step 2. A 30 mL pressure tube was charged with (1 S,2S)-N ,N2-dimethyl cyclohexane- 1 ,2-diamine 61 (0.41 mL, 2.6 mmol), copper iodide (361 mg, 1.9 mmol), potassium phosphate (6.1 g, 29 mmol), l-iodo-4-(trifluoromethyl)benzene 62 (3.2 g, 12 mmol), methyl lH-pyrazole- 3-carboxylate 60 (1.5 g, 12 mmol), and 15 mL of toluene. This mixture was heated at 1 10C for 16 h. After cooling to room temperature, the mixture was diluted with EtOAc and filtered. The filtrate was concentrated onto silica and purified by flash column chromatography on silica gel (0% to 3% MeOH in DCM) to give methyl l-(4-(trifluoromethyl)phenyl)-l//-pyrazole-3- carboxylate 63.

Reference： [1]Patent: WO2009/51718,2009,A2 .Location in patent: Page/Page column 41

29
[ 455-13-0 ]
[ 1882-72-0 ]
[ 1198117-83-7 ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 17423 - 17429

30
[ 455-13-0 ]
[ 327-75-3 ]
[ 1066-54-2 ]
[ 1226571-77-2 ]

Reference： [1]Journal of Organic Chemistry,2010,vol. 75,p. 3518 - 3521

31
[ 455-13-0 ]
[ 67-64-1 ]
[ 713-45-1 ]

Reference： [1]Journal of the American Chemical Society,2011,vol. 133,p. 5194 - 5197

32
[ 455-13-0 ]
[ 171596-36-4 ]
(6R,12aR)-6-benzo[1,3]dioxol-5-yl-2-(4-trifluoromethylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido-[3,4-b]indole-1,4-dione [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 3222 - 3240

33
[ 761446-45-1 ]
[ 455-13-0 ]
[ 1309365-40-9 ]

Reference： [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 3139 - 3141

34
[ 455-13-0 ]
[ 81290-20-2 ]
[ 433-19-2 ]

Reference： [1]Organometallics,2011,vol. 30,p. 3229 - 3232

35
[ 325810-07-9 ]
[ 455-13-0 ]
[ 433-19-2 ]

Reference： [1]Angewandte Chemie - International Edition,2011,vol. 50,p. 7655 - 7659

36
[ 455-13-0 ]
(1,10-phenanthroline)(trifluoromethyl)(triphenylphosphane)copper(I) [ No CAS ]
[ 433-19-2 ]

Reference： [1]Angewandte Chemie - International Edition,2011,vol. 50,p. 7655 - 7659

37
[ 274-47-5 ]
[ 455-13-0 ]
3-(4-(trifluoromethyl)phenyl)imidazo[1,5-a]pyridine [ No CAS ]

Reference： [1]Chemistry Letters,2011,vol. 40,p. 939 - 940

38
[ 274-47-5 ]
[ 455-13-0 ]
3-(4-(trifluoromethyl)phenyl)imidazo[1,5-a]pyridine [ No CAS ]
[ 1146973-46-7 ]

Reference： [1]Chemistry Letters,2011,vol. 40,p. 939 - 940

39
[ 455-13-0 ]
[ 1889-71-0 ]
[ 1443223-57-1 ]

Reference： [1]Angewandte Chemie - International Edition,2012,vol. 51,p. 12815 - 12819
Angew. Chem.,2012,vol. 124,p. 12987 - 12991,5

40
[ 13436-48-1 ]
[ 455-13-0 ]
[ 1429864-76-5 ]

Reference： [1]Chemical Science,2013,vol. 4,p. 2374 - 2379
[2]European Journal of Organic Chemistry,2012,p. 7075 - 7081

41
[ 10128-91-3 ]
[ 455-13-0 ]
[ 1428154-98-6 ]

Yield	Reaction Conditions	Operation in experiment
54%	With caesium carbonate; ethyl 2-oxocyclohexane carboxylate; copper(I) bromide; In dimethyl sulfoxide; at 60℃; for 18h;Sealed tube;	General procedure: 2-Hydroxynicotinic acid methyl ester (CAS number 10128-91-3) (100-200 mg scale), the corresponding aryl iodide (0.95 equiv), CuBr (10 mol%), 2-ethylester cyclohexanone (20 mol%) and Cs2CO3 (2.2 equiv) were suspended in DMSO (anhydrous, 2-3 mL) in a sealed tube. The reaction was complete after about 18 h heating at 60 C. The mixture was diluted in EtOAc and washed with brine. The aqueous phase was re-extracted once with EtOAc. The combined organic phases were dried over anhydrous MgSO4, and the solids filtered off. The solvent was removed in vacuo and the resulting crude material purified by column chromatography over lica gel, EtOH/CH2Cl2. The products were isolated in good yields (53-58%).

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 61,p. 2 - 25

42
[ 455-13-0 ]
[ 172732-52-4 ]
4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carbonitrile [ No CAS ]

Reference： [1]Organic Letters,2013,vol. 15,p. 2742 - 2745

43
[ 455-13-0 ]
[ 172732-52-4 ]
[ 22052-25-1 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 2742 - 2745

44
[ 455-13-0 ]
[ 699-08-1 ]
[ 1431772-07-4 ]
5-(4-ethoxyphenyl)-2-p-tolyl-2H-1,2,3-triazole N-oxide [ No CAS ]
2-p-tolyl-5-(4-(trifluoromethyl)phenyl)-2H-1,2,3-triazole N-oxide [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2013,p. 5272 - 5275

45
[ 455-13-0 ]
[ 38136-70-8 ]
[ 1454306-28-5 ]

Reference： [1]MedChemComm,2013,vol. 4,p. 1171 - 1174

46
[ 455-13-0 ]
[ 77152-08-0 ]
[ 433-19-2 ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 17692 - 17697

47
[ 455-13-0 ]
[ 160542-02-9 ]
[ 1186207-12-4 ]

Yield	Reaction Conditions	Operation in experiment
94%	With triethylamine; In water; at 20℃; for 8h;	General procedure: An aryl halide (1.0 mmol) and a terminal alkyne (1.2 mmol) were added to a mixture of PS-tsu-Pd(II) complex (3) (0.001 mmol), triethylamine (2.0 mmol), and water (3 mL) in a round bottom flask under vigorous stirring. The mixture was stirred at room temperature for 8 h under aerobic conditions. After completion of the reaction, the mixture was filtered to recover the catalyst. The polymer was washed with water, acetonitrile and subjected to vacuum drying for the next run. Further, the reaction mixture was extracted with ethyl acetate and dried over MgSO4. The solvent was removed under reduced pressure and the residue was purified by column chromatography on silica gel using ethyl acetate/hexane as the eluent to give the corresponding coupling products.

Reference： [1]Journal of Organometallic Chemistry,2014,vol. 765,p. 31 - 38

48
[ 455-13-0 ]
[ 2140-11-6 ]
[ 1616667-76-5 ]

Yield	Reaction Conditions	Operation in experiment
46%	With piperidine; copper(l) iodide; palladium diacetate; caesium carbonate; In N,N-dimethyl-formamide; at 120℃; for 1h;Microwave irradiation;	General procedure: To a microwave vial containing oven-dried 2',3'-O-isopropilideneinosine (1) (200 mg, 0.65 mmol) and Cs2CO3 (528 mg, 1.62 mmol), CuI (371 mg, 1.95 mmol), Pd(OAc)2 (7 mg, 0.03 mmol) and 4-iodoanisole (304 mg, 1.30 mmol) in dry DMF (5 mL) were added. The vial was sealed and deoxygenated. Then dried and deoxygenated piperidine (26 muL, 0.26 mmol) was added. The mixture was microwaved irradiated at 120 C for 1 h. The reaction mixture was diluted with 150 mL of dichloromethane:methanol (1:1) and filtered. The filtrate was evaporated to dryness and the residue obtained was purified by flash chromatography (dichloromethane:methanol, 10:1). The purified solid was solved in DMF, treated with Quadrasil MP overnight, filtered and coevaporated with diethyl ether to yield 140 mg (52%) of 2 as a white amorphous solid.

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 82,p. 459 - 465

49
[ 455-13-0 ]
[ 2140-11-6 ]
[ 1616667-79-8 ]

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 82,p. 459 - 465

50
methyl(triphenylphosphine)gold(I) [ No CAS ]
[ 455-13-0 ]
[ 6140-17-6 ]
[ 581-80-6 ]

Reference： [1]Organometallics,2014,vol. 33,p. 3540 - 3545

51
[ 2622-63-1 ]
[ 455-13-0 ]
1-methyl-2-[4'-(trifluoromethyl)biphenyl-2-yl]-1H-benzoimidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
63%	With [ruthenium(II)(eta6-1-methyl-4-isopropyl-benzene)(chloride)(mu-chloride)]2; potassium carbonate; triphenylphosphine; In benzene; at 150℃; for 24h;Sealed tube;	General procedure: In a 30-mL sealed tube, <strong>[2622-63-1]1-methyl-2-phenylbenzimidazole</strong> (1, 0.25mmol), [RuCl2(p-cymene)]2 (0.0125 mmol), Ph3P (0.075 mmol),K2CO3 (0.50 mmol), and iodoarene (0.25 mmol) were combined inanhydrous benzene (2 mL) under air. The mixture was then stirredat 150 °C for 24 h. The mixture was cooled to r.t., diluted with EtOAc, and filtered through a small pad of Celite. The filtrate was concentrated in vacuo and purified by flash chromatography (silicagel, EtOAc?hexane) to give the analytically pure 2-(biphenyl-2-yl)benzimidazoles.

Reference： [1]Synthesis,2014,vol. 46,p. 3185 - 3190

52
[ 455-13-0 ]
[ 6076-12-6 ]
ethyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With copper(l) iodide; potassium carbonate; L-proline; In dimethyl sulfoxide; at 100℃;Inert atmosphere;	A mixture of <strong>[6076-12-6]ethyl 4-methyl-1H-pyrazole-3-carboxylate</strong> (5 g, 32.43 mmol, 1.0 equiv), i-iodo4-(trifluoromethyl)benzene (13.25 g, 48.71 mmol, 1.5 equiv), CuT (600 mg, 3.15 mmol, 0.10 equiv), L-proline (750 mg, 6.51 mmol, 0.20 equiv), and potassium carbonate (8.95 g, 64.76 mmol, 2.00 equiv) in DMSO (150 mg) was stirred overnight at 100C under nitrogen. The reaction mixture was cooled, diluted with ethyl acetate, washed with brine, dried over anhydrous sodium sulfate, and concentrated under vacuum. The residue was purified by a silica gel column eluting with ethyl acetate/petroleum ether (1:5) to afford the title compound (5.3 g, 55%) as a light yellow solid.

Reference： [1]Patent: WO2015/52264,2015,A1 .Location in patent: Paragraph 0791; 0792

53
[ 15226-74-1 ]
[ 455-13-0 ]
[ 1891-90-3 ]

Yield	Reaction Conditions	Operation in experiment
79%	With 1H-imidazole; 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; ammonium chloride; N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 90℃; for 3h;Sealed tube;	General procedure: To a stirred solution of aryl halide (Br/I) (1 mmol) in dry dioxane in a 25 mL sealed tube, was added Pd(OAc)2 (5 mol%), dppf (6 mol %), DIPEA (2 mmol), imidazole (0.25 mmol), ammonium chloride (2 mmol) and then Co2(CO)8 (0.3 mmol). The seal tube was closed immediately and stirred at 90 C for 3h. After the reaction time the reaction mixture was cooled to room temperature. The reaction mixture was filtered through celite pad and washed with dioxane, the filtrate was concentrated under reduced pressure and the residue obtained was purified by column chromatography.

Reference： [1]Tetrahedron Letters,2015,vol. 56,p. 4864 - 4867

54
[ 1035235-26-7 ]
[ 455-13-0 ]
tert-butyl 5-(4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61%	With bis-triphenylphosphine-palladium(II) chloride; caesium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 85℃; for 16.0167h;	Argon was bubbled through a mixture of Compound 14 (2.00 g, 5.57 mmol, ASW MedChem), Compound 15 (1.51 g, 5.57 mmol), Pd(PPh3)2C12 (195 mg, 0.28 mmol) and Cs2CO3 (3.63 g, 11.13 mmol) in 2:2:1 DME/EtOH/water (100 mL) for 1 mm. The mixture was heated at 85 C for 16 h, cooled to RT and DCM and water were added. The layers wereseparated and the aqueous layer extracted with DCM. The combined organic extracts were washed with water, dried over MgSO4 and concentrated. The residue was purified by flash chromatography (Si02, 100% EtOAc/hexanes) to provide Compound 16 as an off-white foam (1.28 g, yield 61%): LC/MS: nz/z= 400.2 [M + Naf (Calc: 377.4).

Reference： [1]Patent: WO2015/123398,2015,A1 .Location in patent: Page/Page column 65; 66

55
[ 455-13-0 ]
[ 936-59-4 ]
[ 61637-11-4 ]

Yield	Reaction Conditions	Operation in experiment
80%	With palladium diacetate; potassium carbonate; triphenylphosphine; In N,N-dimethyl-formamide; at 20 - 90℃; under 750.075 Torr; for 16h;Inert atmosphere;	General procedure: A mixture of Pd(OAc)2 (4.5 mg, 0.02 mmol), PPh3 (11.2 mg, 0.04 mmol), iodobenzene (1a) (82 mg, 0.4mmol), <strong>[936-59-4]3-chloropropiophenone</strong> (2a) (87 mg, 0.5 mmol), and K2CO3 (166 mg, 1.2 mmol) in DMF (2.5 mL) was stirred under a N2 atmosphere at room temperature for 10 min, and then heated at 90 C for 16 h. The reaction was then cooled to ambient temperature and diluted with CH2Cl2 (10 mL) before being filtered through a short pad of silica gel. The silica pad was rinsed with DCM (5 mL), and the combined filtrates were washed with brine (15 mL), dried over anhydrous Na2SO4. The solvent was then removed under reduced pressure to give the crude product as a residue, which was purified by silica gel column chromatography eluting with a mixture of petroleum ether (60-90 C)/EtOAc (v/v = 30:1).

Reference： [1]Chinese Journal of Catalysis,2015,vol. 36,p. 78 - 85

56
[ 455-13-0 ]
[ 31729-70-1 ]
[ 6140-17-6 ]

Reference： [1]Synlett,2015,vol. 26,p. 2395 - 2398

57
[ 455-13-0 ]
[ 433-19-2 ]

Reference： [1]Journal of Fluorine Chemistry,2015,vol. 180,p. 175 - 180
[2]Journal of Fluorine Chemistry,2016,vol. 186,p. 45 - 51
[3]Physical Chemistry Chemical Physics,2016,vol. 18,p. 32664 - 32667

58
[ 4318-37-0 ]
[ 455-13-0 ]
4-methyl-1-(4-trifluoromethylphenyl)-homopiperazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
26%	With potassium phosphate; copper(l) iodide; ethylene glycol; In isopropyl alcohol; for 24h;Reflux; Inert atmosphere;	To a solution of <strong>[4318-37-0]1-methylhomopiperazine</strong> (1.193 g, 10.45 mmol) in /-PrOH (10 mL) and ethylene glycol (1.16 mL) was added Cul (100 mg, 0.52 mmol), K3P04 (2.218 g, 10.45 mmol) and 4-iodobenzotrifluoride (2.842 g, 10.45 mmol). The reaction mixture was stirred under reflux for 24h. After cooling, the mixture was taken in EtOAc and 0.5% aqueous NH4OH. The layers were separated and the aqueous layer was extracted 3 times with EtOAc. The organic layers were combined, washed with brine, dried (Na2S04) and concentrated to a residue which was purified by column chromatography on silica gel (2/95/0 to 9.9/90/0.1 MeOH/DCM/NH4OH). Evaporation of the collected fractions yielded the title compound as a colorless oil (713 mg, 26% yield). H NMR (400 MHz, CDCI3) delta 7.41 (d, 2H), 6.68 (d, 2H), 3.60 (m, 2H), 3.51 (m, 2H), 2.71 (m, 2H), 2.56 (m, 2H), 2.38 (s, 3H), 2.02 (quad, 2H); HPLC: condition A, RT = 5.20 min, 98.7% homogeneity.

Reference： [1]Patent: WO2015/149178,2015,A1 .Location in patent: Page/Page column 10

59
[ 455-13-0 ]
[ 4513-77-3 ]
2-(2'-iodo-5-trifluoromethylphenyl)-2-cyanocyclohexanone [ No CAS ]

Reference： [1]Chemistry - A European Journal,2015,vol. 21,p. 18779 - 18784

60
[ 455-13-0 ]
[ 79456-30-7 ]
3-bromo-5-(trifluoromethyl)-N-(4-(trifluoromethyl)phenyl)pyridin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
37.7%	With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; at 130℃; for 12h;Sealed tube; Inert atmosphere;	Step 1: In a sealed tube, 2-amino-3-bromo-5-trifluoromethyl pyridine (2.0 g, 8.2 mmol), 4-iodo benzotrifluoride (2.25 g, 8.2 mmol), Xant-phos (0.425 g, 0.82 mmol) and cesium carbonate (4.0 g, 12.3 mmol) were mixed in anisole (30 mL). The resulting mixture was purged with argon, added Pd(OAc)2 (0.276 g, 1.23mmol) and heated at 130 C for 12 h. After completion of the reaction, the reaction mixture was filtered through celite bed and concentrated under vacuum. The residue obtained was diluted with ethyl acetate (200 mL), washed with water, brine solution and dried over anhydrous Na2S04. The organic phase was concentrated and purified by the column chromatography (230-400 size mesh) to get the yellow solid 3-bromo- 5-(trifluoromethyl)-N-(4-(trifluoromethyl)phenyl)pyridin-2-amine ( .2 g, 37.7%). LCMS: (Method B) 385 (M+H), RT. 4.02 min, 1H MR (400 MHz, DMSO-d6) : delta 8.47 (d, J = 0.80 Hz, 1 H), 8.00 (d, J = 0.40 Hz, 1 H), 7.80 (d, J = 8.4 Hz, 2H), 7.63 (d, J = 8.4 Hz, 2H), 7.42 (s, 1 H).

Reference： [1]Patent: WO2016/827,2016,A1 .Location in patent: Page/Page column 74; 75

61
[ 3240-34-4 ]
[ 81290-20-2 ]
[ 591-50-4 ]
[ 98-08-8 ]
[ 433-19-2 ]
[ 455-13-0 ]
[ 402-31-3 ]
[ 401-81-0 ]
[ 444-29-1 ]

Reference： [1]Chinese Journal of Chemistry,2015,vol. 33,p. 1365 - 1370

62
[ 455-13-0 ]
[(2,2'-bipyridine)₂Cu][O₂CCF₂Cl] [ No CAS ]
[ 433-19-2 ]

Reference： [1]RSC Advances,2016,vol. 6,p. 75465 - 75469

63
[ 201230-82-2 ]
[ 455-13-0 ]
C₅₅H₄₆CuF₃P₃ [ No CAS ]
[ 74853-66-0 ]

Reference： [1]RSC Advances,2016,vol. 6,p. 57070 - 57074

64
[ 455-13-0 ]
[ 604-50-2 ]
C₁₆H₁₁F₃N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43%	With potassium phosphate; copper(l) iodide; cis-N,N'-dimethyl-1,2-diaminocyclohexane; In N,N-dimethyl acetamide; at 180℃; for 12h;Microwave irradiation;	1-Methyl-quinoline -2,4 (1H, 3H) - dione 5a (280mg, 1.59mmol, using well-known methods "MedicinalChemistryResearch, 2014,23 (5), 2169-2177" preparation derived), 1 - iodo-4- (trifluoromethyl) benzene 1c (519mg, 1.91mmol), potassium phosphate (675mg, 3.18mmol), N, N'- dimethyl-1,2-cyclohexanediamine (46mg, 0.318 mmol), cuprous iodide (1.211g, 6.36mmol) was suspended in 15mL of mixed N, N- dimethylacetamide, and microwave heating to 180 reaction was stirred for 2 hours, stirring was continued for 12 hours, methanol was added 50mL , the precipitated solid was filtered, and the filtrate was concentrated and purified by thin layer chromatography with a developing solvent system A resulting residue, to give the title product, 1-methyl-3- (4- (trifluoromethyl) phenyl) quinoline - 2,4 (1H, 3H) - dione 5b (219mg, pale yellow solid), yield: 43%.

Reference： [1]Patent: CN105523996,2016,A .Location in patent: Paragraph 0253; 0254; 0255; 0256; 0257

65
[ 928-50-7 ]
[ 455-13-0 ]
1-(5-chloropentan-2-yl)-4-(trifluoromethyl)benzene [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2016,vol. 138,p. 12779 - 12782

66
[ 588-72-7 ]
[ 455-13-0 ]
C₂₆H₃₁IN₂NiO₂ [ No CAS ]
[ 127783-73-7 ]
[ 581-80-6 ]
[ 1149-56-0 ]
[ 792-74-5 ]
[ 1149-18-4 ]

Reference： [1]Angewandte Chemie - International Edition,2016,vol. 55,p. 15544 - 15548
Angew. Chem.,2016,vol. 128,p. 15773 - 15777,5

67
[ 455-13-0 ]
[ 202745-73-1 ]
1-methyl-5-(4-(trifluoromethyl)phenyl)-1H-indole-6-carboxylic acid [ No CAS ]

Reference： [1]Chemistry - A European Journal,2017,vol. 23,p. 549 - 553

68
[ 455-13-0 ]
[ 90924-06-4 ]
1-methyl-5-(4-(trifluoromethyl)phenyl)-1H-indole-4-carboxylic acid [ No CAS ]

Reference： [1]Chemistry - A European Journal,2017,vol. 23,p. 549 - 553

69
[ 455-13-0 ]
[ 826994-11-0 ]
[ 125617-18-7 ]
[ 180635-74-9 ]

Reference： [1]Chemical Communications,2017,vol. 53,p. 4612 - 4615

70
[ 455-13-0 ]
[ 41046-70-2 ]
[ 768-60-5 ]
6-methoxy-2-(4-methoxyphenyl)-3-(4-(trifluoromethyl)phenyl)benzofuran [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%		General procedure: To a solution of the 2-Iodo-5-methoxyphenol (1mmol, 252mg) and the 4-Ethynylanisole (1.2 equiv., 166mg) in dry THF (1.6mL, 0.6M of the Iodophenol), at 0C under N2, was added CH3MgBr (THF solution, 2.3M, 2 equiv., 0.792mL) dropwise. The mixture was allowed to warm to room temperature, and Pd(Ph3P)2Cl (3mol%, 21.3mg) was added before the mixture was heated to 65C for 2h under N2. The reaction mixture was then cooled to room temperature and the THF was removed under reduced pressure. DMSO (2mL) was added to the residue followed by addition of 2-Fluoro-4-iodopyridine (1.2 equiv., 269.7mg) and the mixture was heated to 80C for 4h under N2. The mixture was cooled to room temperature and diluted with EtOAc, washed with H2O and brine. The organic phase was dried over Na2SO4, concentrated and purified on silica followed by preparative HPLC (25?100% B over 25min).

Reference： [1]European Journal of Medicinal Chemistry,2018,vol. 143,p. 1077 - 1089

71
[ 455-13-0 ]
[ 125617-18-7 ]

Reference： [1]European Journal of Medicinal Chemistry,2018,vol. 145,p. 235 - 251
[2]Journal of the American Chemical Society,2020,vol. 142,p. 6206 - 6215

72
[ 23012-14-8 ]
[ 455-13-0 ]
[ 1357944-10-5 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 1684 - 1687

73
[ 18599-22-9 ]
[ 455-13-0 ]
3,3,4,4-tetrafluoro-4-(4-trifluoromethylphenyl)but-1-ene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
13%		General procedure: In a two-necked round-bottomed flask, equipped with a teflon-coated stirrer bar, were added iodobenzene (3a, 0.40 mL, 3.6 mmol) and Cu2O (0.027 g, 0.18 mmol), and a DMF solution of 2-Zn (0.60 M, 1.0 mL, 0.6 mmol). The whole was heated up at 100 C and stirred at that temperature for 24 h. After cooling to room temperature, the resultant was filtered through a short pad of silica gel using hexane as an eluent. The filtrate was concentrated in vacuo to give the crude materials, which was purified by silica gel column chromatography using hexanes as an eluent, leading to the corresponding compound 4a (0.036 g, 0.17 mmol) in 29% isolated yield as a colorless oil.

Reference： [1]Beilstein Journal of Organic Chemistry,2018,vol. 14,p. 2375 - 2383

74
[ 455-13-0 ]
[ 57090-88-7 ]
1-(4-(trifluoromethyl)phenyl)-1H-imidazole-4-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 2h;	General procedure: A solution of <strong>[57090-88-7]4-cyano-1H-imidazole</strong> (1000 mg, 10.74 mmol), 4-iodo -2-(trifluoromethyl)pyridine (3800 mg,14 mmol), (1R,2R)-N1,N2-dimethyl cyclohexane -1,2-diamine (150 mg, 1.07 mmol), CuI (200 mg, 1.07 mmol) and Cs2CO3 (7000 mg, 21.5 mmol) in 20 mL anhydrous DMF was stirred at 100 oC for 2 hours. The reaction mixture was cooled to room temperature and poured into 200 mL water. The mixture was extracted with ethyl acetate (80 mL*3). The organic layer were combined, washed by brine, dried by Na2SO4 and evaporated. The crude product was purified by silica flash column to afford compound 2 as white solid(1.5 g, 59percent yield).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 3808 - 3812

75
[ 1003-68-5 ]
[ 455-13-0 ]
5-methyl-1-[4-(trifluoromethyl)phenyl]pyridin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With potassium phosphate; copper(l) iodide; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 109℃;Inert atmosphere;	To 144 <strong>[1003-68-5]5-methyl-1H-pyridin-2-one</strong> (2.0 g, 18 mmol), 96 1-iodo-4-(trifluoromethyl)benzene (5.9 g, 22 mmol), 12 copper(I) iodide (6.7 g, 3.6 mmol), 13 potassium phosphate (7.7 g, 37 mmol) and 145 N,N'-dimethylethylenediamine (0.70 g, 7.3 mmol) was added 126 1,4-dioxane (15 mL), and the mixture was stirred under a nitrogen atmosphere at 109C overnight. Insoluble material was filtered off through celite, the filtrate was poured into water and the mixture was extracted three times with ethyl acetate. The organic layer was dried over sodium sulfate. The desiccant was filtered off, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography (petroleum ether/ethyl acetate) to give the 146 title compound (4.2 g, 17 mmol, 91%). 1H NMR (400 MHz, DMSO-d6) delta7.90 (d, J = 8.0 Hz, 2H), 7.68 (d, J = 8.4, Hz, 2H), 7.52 (s, 1H) 7.41 (dd, J = 2.8, 9.6 Hz, 1H), 6.48 (d, J = 9.2 Hz, 1H) 2.05 (s, 3H).

Reference： [1]Patent: EP3412664,2018,A1 .Location in patent: Paragraph 0161

76
[ 110-86-1 ]
[ 52522-40-4 ]
[ 455-13-0 ]
[ 101001-90-5 ]
[Pd(bipy-6-O)(C₆H₄-p-CF₃)(κ-N-py)] [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2018,vol. 140,p. 17851 - 17856

77
[ 455-13-0 ]
[ 77326-36-4 ]
2-fluoro-6-[4-(trifluoromethyl)anilino]benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
48%	With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 16h;Inert atmosphere;	[00601] To a mixture of 187-1 (0.2 g, 1.4 mmol, 1.0 eq), 187-lb (599.4 mg, 2.2 mmol, 0.3 uL, 1.5 eq) and Cs2C03 (1.4 g, 4.4 mmol, 3.0 eq) in dioxane (10.0 mL) was added xantphos (255.0 mg, 0.4 umol, 0.3 eq) and Pd(OAc)2 (32.9 mg, 0.1 umol, 0.1 eq) in one portion under N2. The mixture was stirred at 100 C for 16 h. TLC indicated 187-1 was consumed completely and two new spots formed. The reaction was clean according to TLC. The reaction mixture concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (Si02) to give 187-2 (200 mg, 0.7 mmol, 48 % yield).

Reference： [1]Patent: WO2018/204532,2018,A1 .Location in patent: Paragraph 00601

78
[ 455-13-0 ]
[ 115661-37-5 ]
3-fluoro-2-((4-(trifluoromethyl)phenyl)amino)benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
29%	With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 16h;Inert atmosphere;	[00604] To a mixture of 188-1 (400 mg, 2.94 mmol, 1 eq), 188-la (1.20 g, 4.41 mmol, 0.648 mL, 1.5 eq) and Cs2C03 (2.87 g, 8.82 mmol, 3 eq) in dioxane (10 mL) were added Xantphos (510.1 mg, 0.882 mmol, 0.3 eq) and Pd(OAc)2 (66 mg, 0.294 mmol, 0.1 eq) in one portion under N2. The mixture was stirred at 100 C for 16 hours. The crude LCMS showed no desired product was detected but TLC (Petroleum ether: ethyl acetate = 10: 1, Rf = 0.15, UV 254 nm) indicated compound 188-1 remained and one major new spot had formed. The reaction mixture was quenched with water (35 mL), and extracted with EtOAc (30 mL*3). The combined organic layers were dried over anhydrous Na2S04, filtered, and concentrated under reduced pressure to give a residue. The residue was purified by flash silica gel chromatography to give the 188-2 (239 mg, 0.853 mmol, 29.0% yield). 1HNMR (400 MHz, DMSO-i_) 9.01 (s, 1H), 7.69 - 7.76 (m, 2H), 7.53 (d, J= 8.53Hz, 2H), 7.40 (td, J= 8.09, 4.89 Hz, 1H), 6.87 (d, J= 8.03Hz, 2H).

Reference： [1]Patent: WO2018/204532,2018,A1 .Location in patent: Paragraph 00604

79
[ 5925-93-9 ]
[ 455-13-0 ]
5-methyl-2-((4-(trifluoromethyl)phenyl)amino)benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 70℃; for 16h;Inert atmosphere;	[00725] A mixture of compound 242-1 (0.1 g, 0.76 mmol, 1 eq), l-iodo-4-(trifluoromethyl)benzene 242-la (247.0 mg, 0.91 mmol, 0.13 mL, 1.2 eq), Cs2C03 (739.6 mg, 2.27 mmol, 3 eq), Pd2(dba)3 (34.6 mg, 37.8 umol, 0.05 eq) and Xantphos (43.7 mg, 75.6 umol, 0.1 eq) in dioxane (3 mL) was bubbled with nitrogen for 1 min, sealed and heated at 70C for 16 hours. LCMS showed the reaction was complete and no peak with desired mass was detected. TLC (PE:EA = 5: 1 UV) showed one main new spot. The reaction was filtered via a pad of celite and concentrated to give a residue. The residue was purified by column chromatography (Si02) to give compound 242-1 (0.85 g, crude). 1HNMR (400 MHz, CDC13) 7.63 (dd, J= 2.8, 6.8 Hz, 1H), 7.55 (d, J= 8.5 Hz, 2H), 7.42 (dd, J= 1.8, 4.8 Hz, 1H), 7.38 (s, 1H), 7.29 (d, J= 1.0 Hz, 2H), 7.18 -7.13 (m, 2H), 6.36 (s, 1H), 2.32 (s, 3H).

Reference： [1]Patent: WO2018/204532,2018,A1 .Location in patent: Paragraph 00725

80
[ 455-13-0 ]
[ 26830-96-6 ]
4-methyl-2-((4-(trifluoromethyl)phenyl)amino)benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52.6%	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In 1,4-dioxane; at 110℃; for 16h;Inert atmosphere;	[00728] A mixture of 2-amino-4-methyl-benzonitrile 243-1 (1 g, 7.57 mmol, 1 eq), 243-la (2.06 g, 7.57 mmol, 1.1 mL, 1 eq), Cs2C03 (2.96 g, 9.08 mmol, 1.2 eq), Pd2(dba)3 (173.2 mg, 0.19 mmol, 0.025 eq), and BINAP (353.4 mg, 0.57 mmol, 0.075 eq) in dioxane (30 mL) was degassed and refilled with nitrogen for 3 times and heated at 110C for 16 hours under N2. TLC (PE:EA = 5: 1 UV) showed one main new spot was formed and some of starting material was remained. The mixture was filtered via a pad of celite and concentrated to give a residue. The residue was purified by column chromatography (Si02) to give compound 243-2 (1.1 g, 3.98 mmol, 52.6% yield). 1HNMR (400 MHz, CDC13) 7.59 (d, J= 8.5 Hz, 2H), 7.46 (d, J= 8.0 Hz, 1H), 7.22 (d, J= 8.5 Hz, 2H), 7.17 (s, 1H), 6.81 (d, J= 7.5 Hz, 1H), 6.41 (br s, 1H), 2.40 - 2.30 (m, 3H).

Reference： [1]Patent: WO2018/204532,2018,A1 .Location in patent: Paragraph 00728

81
[ 7150-72-3 ]
[ 455-13-0 ]
tert-butyl (4-(trifluoromethyl)phenethyl)carbamate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 4147 - 4153

82
[ 227305-69-3 ]
[ 67-66-3 ]
[ 455-13-0 ]
(2,3-dihydrobenzofuran-5-yl)(4-(trifluoromethyl)phenyl)methanone [ No CAS ]

Reference： [1]Green Chemistry,2019,vol. 21,p. 2911 - 2915

83
[ 455-13-0 ]
[ 73852-88-7 ]
[ 1381958-89-9 ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 17788 - 17795
Angew. Chem.,2019,vol. 131,p. 17952 - 17959,8

84
[ 455-13-0 ]
[ 100986-89-8 ]
(S)-9,10-difluoro-2,3-dihydro-3-methyl-6-(4-(trifluoromethyl)phenyl)-pyrido[1,2,3-de]-1,4-benzoxazine-7-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	With palladium diacetate; silver carbonate; In dimethyl sulfoxide; at 120℃; for 48h;Inert atmosphere; Schlenk technique;	General procedure: The quinolinone-3-carboxylic acid (1, 1 mmol), iodobenzene (2, 1.5 mmol), Ag2CO3 (825 mg, 3 mmol) and Pd(OAc)2 (22.4 mg, 0.1 mmol) were dissolved in DMSO (6 mL) under an argon atmosphere. The reaction mixture was stirred at 120 C (see tables) for 48 h, and then cooled to room temperature. The resulting suspension was diluted with CH2Cl2, and then it was washed with water, extracted three times with CH2Cl2. The combined organic layer was dried over Na2SO4 and the solvent was removed in vacuum. The products were purified by silica gel column chromatography (PE/EA, 5:1-2:1) to afford the corresponding product 3i in 74 % yield upon isolation as a white solid:

Reference： [1]Catalysis Letters,2015,vol. 145,p. 1634 - 1642

85
[ 455-13-0 ]
[ 106871-53-8 ]
S-(4-tolyl) 4-(trifluoromethyl)benzothioate [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 9521 - 9526

86
[ 455-13-0 ]
[ 1047-16-1 ]
N,N'-bis(4-trifluoromethylphenyl)quinacridone [ No CAS ]

Reference： [1]Chemistry - A European Journal,2020,vol. 26,p. 160 - 164

87
[ 272-24-2 ]
[ 455-13-0 ]
6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine [ No CAS ]

Reference： [1]Organic Letters,2020,vol. 22,p. 1547 - 1551

88
[ 2875-18-5 ]
[ 455-13-0 ]
2,3,5,6-tetrafluoro-4-(4-(trifluoromethyl)phenyl)pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53.8%	With potassium phosphate; copper(l) iodide; 1,10-Phenanthroline; In 5,5-dimethyl-1,3-cyclohexadiene; N,N-dimethyl-formamide; at 120℃; for 18h;Inert atmosphere;	<strong>[2875-18-5]2,3,5,6-tetrafluoropyridine</strong> (1.66 g,11.04 mmol), 4-iodobenzotrifluoride(1.0 g, 3.68 mmol), 1,10-phenanthroline (0.331 g, 1.84 mmol), and tripotassium phosphate (3.12 g, 14.7 mmol) with xylene (10 mL).Dissolve in a mixed solvent of N, N-dimethylformamide (10 mL),Copper (I) iodide (0.35 g, 1.84 mmol) under nitrogen streamWas added, the temperature was raised to 120 C., and the mixture was stirred for 18 hours.After returning the reaction solution to room temperature and adding water to stop the reaction,Extraction with ethyl acetate was performed. The obtained organic layer was washed with saturated saline, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to obtain a concentrate. The obtained mixture was purified by silica gel column chromatography (hexane: chloroform = 5: 1) to obtain Compound 6 in an amount of 0.587 g (1.98 mmol) and a yield of 53.8%.

Reference： [1]Patent: JP2019/119722,2019,A .Location in patent: Paragraph 0055; 0057

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P342	If experiencing respiratory symptoms:
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P378
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
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Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H372	Causes damage to organs through prolonged or repeated exposure
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ 455-13-0 ] Synthesis Path-Upstream 1~11

[ 455-13-0 ] Synthesis Path-Downstream 1~88

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Fluorinated Building Blocks

Aryls

Trifluoromethyls

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