[ CAS No. 18931-61-8 ] {[proInfo.proName]}

Name: 18931-61-8|1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione|97%
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Quality Control of [ 18931-61-8 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 18931-61-8 ]

CAS No. :	18931-61-8	MDL No. :	MFCD00510742
Formula :	C₁₀H₆BrF₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITVIRNOCIDFYRZ-UHFFFAOYSA-N
M.W :	295.05	Pubchem ID :	2771477
Synonyms :

Safety of [ 18931-61-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 18931-61-8 ]

* 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 [ 18931-61-8 ]

[ 18931-61-8 ] Synthesis Path-Downstream 1~21

1
[ 383-63-1 ]
[ 99-90-1 ]
[ 18931-61-8 ]

Yield	Reaction Conditions	Operation in experiment
94.4%		Step i. 1- (4-Bromophenyl)-4, 4, 4-trifluoro butane-i , 3-dioneTo a stirred solution of 1-(4-bromophenyl)ethanone (25 g, 125.6 mmol) in dry THF (250 mL) at -78C, LiHMDS (1 M, 188 mL, 188.4 mmol) was added and the solution was stirred atsame temperature for 1 h. To this solution, ethyl 2,2,2-trifluoroacetate (22.44 mL, 188.4 mmol) in THF (20 mL) was added at -78C and the resulting reaction mixture was stirred at rt for 12 h. The progress of the reaction was monitored by TLC. Upon completion the reaction mixture was quenched with aqueous sat. NH4C1 solution and extracted with ethyl acetate. The combined organic layers were dried over anhydrous Na2SO4 and concentrated under reduced pressureresulting in a crude compound which was purified by column chromatography to afford the title compound (35 g, 94.4%).
71%		To a stirred solution of compound 33 (15.0 g, 76.0 mmol) in THF (50 mL) at -78 C, LiHMDS (114 mL, 114.0 mmol) was added dropwise. After 30 min, a solution of dimethyl oxalate (13.6 ml, 114.0 mmol) in THF (100 mL) was added. The reaction mixture was allowed to gradually come to room temperature in a cooling bath and stirred overnight. Solvent was removed, water (100 mL) added, and the mixture was extracted with ethyl acetate (50 mL X 3). Combined organic layer was washed with brine, dried over sodium sulphate and concentrated to afford compound 34 (16 g, 71%) which was used without purification in subsequent reactions.
	With sodium methylate; In methanol; for 2h;Reflux;	General procedure: Referring to Scheme 1, to the appropriate acetophenone derivative (0.05 mol) and ethyltrifluoroacetate (0.075 mol) in methanol (20 mL), sodium methoxide solution (0.1 mol of Na + 15 mL ofCH3OH) was added dropwise at room temperature, and the mixture was refluxed for 2 h. After themethanol was evaporated under vacuum, the residue was dissolved in ethyl acetate (50 mL), washedwith 5% HCl (25 mL) and water (25 mL), and dried over sodium sulfate. After the solvent wasevaporated under vacuum, the corresponding compound II was obtained.

Reference： [1]Patent: WO2015/35015,2015,A1 .Location in patent: Page/Page column 62
[2]Angewandte Chemie - International Edition,2017,vol. 56,p. 3354 - 3359
Angew. Chem.,2017,vol. 129,p. 3402 - 3407,6
[3]Tetrahedron,2009,vol. 65,p. 2124 - 2135
[4]Patent: WO2013/130892,2013,A1 .Location in patent: Paragraph 00276
[5]Organic Process Research and Development,2019,vol. 23,p. 1892 - 1899
[6]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 499 - 504
[7]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 95 - 98
[8]Synthesis,2006,p. 2475 - 2477
[9]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 451 - 455
[10]Advanced Synthesis and Catalysis,2015,vol. 357,p. 3076 - 3080
[11]Molecules,2016,vol. 21
[12]European Journal of Medicinal Chemistry,2018,vol. 155,p. 545 - 551
[13]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 3406 - 3413
[14]Organic and Biomolecular Chemistry,2022,vol. 20,p. 984 - 988

2
[ 99-90-1 ]
[ 1546-79-8 ]
[ 18931-61-8 ]

Reference： [1]Journal of labelled compounds and radiopharmaceuticals,2005,vol. 48,p. 887 - 895

3
[ 18931-61-8 ]
[ 78364-55-3 ]
1-(6'-fluorobenzothiazol-2'-yl)-5-(p-bromophenyl)-3-trifluoromethylpyrazole [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2006,vol. 43,p. 1003 - 1014

4
[ 18931-61-8 ]
[ 78364-55-3 ]
1-(6'-fluorobenzothiazol-2'-yl)-3-(p-bromophenyl)-5-hydroxy-5-trifluoromethyl-Δ²-pyrazoline [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2006,vol. 43,p. 1003 - 1014

5
[ 18931-61-8 ]
3-(p-bromophenyl)-5-hydroxy-5-trifluoromethyl-Δ²-isoxazoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With hydrogenchloride; hydroxylamine hydrochloride; In methanol; at 60 - 70℃; for 16h;	A solution of l-(4-bromophenyl)-4,4,4-trifluorobutane-l,3-dione (1.5 g, 5.1 mmol) in concentrated hydrochloric acid ( 10 mL) was treated with hydroxylamine hydrochloride (0.42 g, 6.1 mmol) in methanol (5 mL) and stirred at 60-70 C for 16 h. After completion of reaction, the reaction mixture was cooled and the resulting solid was extracted with ethyl acetate (30 mL). The ethyl acetate layer was washed with a brine solution (10 mL), dried over anhydrous magnesium sulfate, filtered and concentrated under reduced pressure to obtain a crude product. The crude product was purified by column chromatography on silica gel using eluent 50% ethyl acetate in hexane to obtain 3-(4- bromophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol (1.02 g, 65% yield).

Reference： [1]Magnetic Resonance in Chemistry,2005,vol. 43,p. 1040 - 1043
[2]Journal of Fluorine Chemistry,2006,vol. 127,p. 880 - 888
[3]Patent: WO2019/171234,2019,A1 .Location in patent: Page/Page column 100

6
[ 13331-23-2 ]
[ 18931-61-8 ]
[ 252561-06-1 ]

Yield	Reaction Conditions	Operation in experiment
61.2%	With sodium hydrogencarbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; water; at 20℃; for 5h;Heating / reflux;	Example 15-[4-(2-Furyl)phenyl]-1-[2-(methylsulfonylpyridin)-5-yl]-3-trifluoromethyl-1H-pyrazole [00286] 4,4,4-Trifluoro-1-[4-(2-furyl)phenyl]butane-1,3-dione. (step 1) [00287] To a stirred solution of <strong>[18931-61-8]4,4,4-trifluoro-1-(4-bromophenyl)butane-1,3-dione</strong> (1 g, 3.39 mmol, J.Med.Chem., 1997, 40, 1347) in DME (40 mL) was added furan-2-boronic acid (0.455 g, 4.07 mmol), bis(triphenylphosphine) palladium( )chloride (0.271 g, 0.386 mmol) and saturated NaHCO3 solution (12 mL) at room temperature under nitrogen. The mixture was heated at reflux temperature for 5 hours, and cooled down to room temperature. The reaction mixture was filtered through celite, the filtrate was poured into water and the whole was extracted with ethyl acetate (30 mLx3). The organic layer was washed with brine, dried over sodium sulfate, and concentrated in vacuo . The residue was purified by flash chromatography eluting with hexane/ethyl acetate (3/1) to give the subtitle compound (0.586 g, 61.2% yield). [00288] MS (EI): m/z 282 (M+); 1H-NMR (DMSO-d6) ?: 7.95 (2H, d, J=8.1 Hz), 7.78 (2H, d, J=8.1 Hz), 7.81 (1H, s), 7.10 (1H, s), 6.64 (1H, s), 6.31 (1H, s).

Reference： [1]Patent: US6649636,2003,B1 .Location in patent: Page/Page column 51

7
[ 17185-29-4 ]
[ 18931-61-8 ]
Rh(CO)(4'-BrC₆H₄COCHCOCF₃)(PPh₃)2 [ No CAS ]

Reference： [1]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1989,vol. 28,p. 801 - 803

8
[ 18284-36-1 ]
[ 18931-61-8 ]
{Rh(BrC₆H₄COCHCOCF₃)(P(C₆H₅)3)3} [ No CAS ]

Reference： [1]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1989,vol. 28,p. 801 - 803

9
[ 18931-61-8 ]
[ 6994-25-8 ]
[ 313249-39-7 ]

Yield	Reaction Conditions	Operation in experiment
	In acetic acid for 0.35h; Microwave irradiation;
	With acetic acid at 110℃;

Reference： [1]Location in patent: experimental part Mulakayala, Naveen; Reddy, Upendar; Chaitanya; Hussain, Manzoor; Kumar, Chitta Suresh; Golla, Narayanaswamy [Journal of the Korean Chemical Society, 2011, vol. 55, # 4, p. 719 - 722]
[2]Yokokawa, Fumiaki; Wang, Gang; Chan, Wai Ling; Ang, Shi Hua; Wong, Josephine; Ma, Ida; Rao, Srinivasa P. S.; Manjunatha, Ujjini; Lakshminarayana, Suresh B.; Herve, Maxime; Kounde, Cyrille; Tan, Bee Huat; Thayalan, Pamela; Ng, Seow Hwee; Nanjundappa, Mahesh; Ravindran, Sindhu; Gee, Peck; Tan, Maria; Wei, Liu; Goh, Anne; Chen, Pei-Yu; Lee, Kok Sin; Zhong, Chen; Wagner, Trixie; Dix, Ina; Chatterjee, Arnab K.; Pethe, Kevin; Kuhen, Kelli; Glynne, Richard; Smith, Paul; Bifani, Pablo; Jiricek, Jan [ACS Medicinal Chemistry Letters, 2013, vol. 4, # 5, p. 451 - 455]

10
[ 18931-61-8 ]
[ 5591-70-8 ]
5-(4''-bromophenyl)-3-phenyl-7-trifluoromethylpyrazolo[1,5-a]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	In ethanol; for 6h;Reflux;	General procedure: To a warm solution of 3(5)-amino-4-phenyl-1H-pyrazole 1 (1.0 g, 6.2 mmol) in ethanol (20 ml) was added 1,1,1,5,5,5-hexafluoropentan-2,4-dione 3a (1.3 g, 6.2 mmol) and the mixture was refluxed for 6 h. The reaction was monitored by TLC carried out on pre-coated silica gel glass plates. The pale yellow solid obtained on cooling was recrystallised from ethanol. All other compounds, 4b-l, were synthesized according to procedure mentioned for 4a using 1-2 with fluorinated-b-diketones 3a-f.

Reference： [1]Journal of Fluorine Chemistry,2014,vol. 168,p. 16 - 24

11
[ 18931-61-8 ]
[ 219986-65-9 ]

Yield	Reaction Conditions	Operation in experiment
61.2%	With hydrazine hydrate; In methanol; at 90℃; for 6h;	Step 2: 5- (4-Bromophenyl)-3-(trfluoromethyl)-iH-pyrazoleTo a stirred solution of 1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione (1 g, 3.39mmol) in MeOH (10 mL), hydrazine hydrate (0.186 g, 3.73 mmol) was added, and the resultingreaction mixture was stirred at 90C for 6 h. The progress of the reaction was monitored by TLC.Upon completion the reaction mixture was concentrated to dryness under reduced pressure. Theresidue obtained was diluted with water and extracted with ethyl acetate. The combined organiclayers were dried over anhydrous Na2SO4 and concentrated under reduced pressure resulting in a crude compound which was purified by column chromatography to afford the title compound(0.6 g, 61.2%).

Reference： [1]Patent: WO2015/35015,2015,A1 .Location in patent: Page/Page column 62; 63

12
[ 18931-61-8 ]
[ 7560-83-0 ]
[ 2881-83-6 ]
ethyl 5-(4-bromophenyl)-2-(4-methoxybenzoyl)-5-oxopentanoate [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2015,vol. 357,p. 3076 - 3080

13
[ 18931-61-8 ]
guanidine salt [ No CAS ]
2-amino-4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
63%	With sodium methylate; In methanol; for 6h;Reflux;	General procedure: Compounds III were synthesized according to the method given in [16]. To the solution of sodiummethoxide (0.09 mol of Na + 10 mL of CH3OH), guanidine carbonate (0.08 mol) was added, and themixture was refluxed for 30 min. The appropriate compound II (0.01 mol) was added, then reacted for6 h. Acetic acid was added dropwise to the solution till pH = 4-5 at 0-5 C. The reaction solution wasfiltered, and the filter cake was washed with water (15 mL 2). The crude product was recrystallized from methanol to give pure compound III-1 to III-22. The nuclear magnetic resonance (NMR), infrared(IR), and mass spectrum (MS) data were as follows:

Reference： [1]Molecules,2016,vol. 21

14
[ 52462-29-0 ]
[ 18931-61-8 ]
[(η⁶-p-cymene)Ru(4,4,4-trifluoro-1-(4-bromophenyl)-1,3-butanedione)Cl] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	With sodium methylate; In methanol; dichloromethane; for 4h;Reflux;	General procedure: Compounds 1 and 3 have been synthesized by the previously published procedure [10]. [(η6-p-Cymene)RuCl(μ-Cl)]2 (40.0 mg, 0.065 mmol), the appropriate β-diketonate (2.4 equiv.), and sodium methoxide, as a base (2.2 equiv.), were dissolved in a 10/1 dichloromethane/methanol mixture (20 mL). The ligands 4,4,4-trifluoro-1-(4-bromophenyl)-1,3-butanedione and 4,4,4-trifluoro-1-(4-iodo-phenyl)-1,3-butanedione were used in these reaction procedures. The reaction mixture was refluxed for 4 h. The solvent was then removed, and dichloromethane was added to precipitate the byproduct NaCl and other insoluble impurities, which were subsequently filtered through Celite powder. The filtered through Celite powder. The solution was concentrated to 1-2 mL, and approximately 10 mL of n-hexane was added, until the product started to precipitate. The solution was then left to stand for 20 min and the product was filtered and left to dry at 45 C for 4 h. Purification on a chromatographic column with silica gel as the stationary phase and a mixture of dichloromethane and methanol (7% methanol in dichloromethane) was performed, if proven necessary by 1H-NMR analysis. Rf factors of all compounds are between 0.85 and 0.90, while [(η6-p-cymene)RuCl(-Cl)]2 as a common impurity has an Rf factor of 0.2. [(η6-p-Cymene)Ru(4,4,4-trifluoro-1-(4-bromophenyl)-1,3-butanedione)Cl] (1). Yield: 71%. 1H-NMR (500 MHz, CDCl3): δ 7.72 (d, J = 8.6 Hz, 2H, H23, H25), 7.55 (d, J = 8.6 Hz, 2H, H22, H26), 6.13 (s, 1H, H18), 5.61 (dd, J = 14.6, 5.8 Hz, 2H, Ar-H cym), 5.36-5.32 (m, 2H, Ar-H cym), 2.94 (sep, J = 6.9 Hz, 1H, Ar-CH(CH3)2 cym), 2.29 (s, 3H, Ar-CH3 cym), 1.38 (dd, J = 6.9, 4.1 Hz, 6H, Ar-CH (CH3)2 cym). 19F-NMR (471 MHz, CDCl3): δ 74.22 ppm (C15F3). Selected IR bands (cm-1, ATR): 3052, 2965,1600, 1584, 1561, 1309, 1296, 1196, 1182, 1140, 1008, 784, 664. ESI-HRMS (CH3CN) m/z: found (calcd.) 530.9551 (530.9543) [M(81Br) - Cl]+, 528.9553 (528.9564) [M(79Br) - Cl]+. Elemental analysis CHN (%) for C20H19BrClF3O2Ru: theoretical C, 42.53; H, 3.39; experimental C, 42.33; H, 3.40. UV-vis (λ [nm](ε [Lmol-1cm-1]) c = 0.5 x 10-4 mol/L, MeOH): 310 (24030).

Reference： [1]Molecules,2017,vol. 22

15
[ 28710-97-6 ]
[ 18931-61-8 ]
6-(4-bromophenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3(2H)-one [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2018,vol. 2018,p. 2629 - 2644

16
[ 18931-61-8 ]
[ 36326-86-0 ]
4-[4-(4-bromobenzoyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]benzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	With piperidine; In dimethyl sulfoxide; at 70℃;	General procedure: General procedure: 4-Azidobenzenesulfonamide (4.04 mmol) was dissolved in DMSO (4 mL) in a 50mL round bottom flask.Thereafter, the appropriate aryl 1,3-diketones (4.04 mmol) andorganic base, piperidine (5 mol %) were added to the reactionmixture. After addition, the reaction mixture was stirred at 70 C insilicon oil bath for 4-6 h and progress of reaction was monitoredthrough thin layer chromatography. After completion, reactionmixture was poured into water after cooling to afford desiredproduct (8a-8j) which was filtered and recrystalized with ethanol.

Reference： [1]European Journal of Medicinal Chemistry,2018,vol. 155,p. 545 - 551

17
[ 18931-61-8 ]
4-[4-(hydrazinocarbonyl)-5-methyl-1H-1,2,3-triazol-1-yl]benzenesulphonamide [ No CAS ]
4-(4-(3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)-5-methyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64%		General procedure: To a solution of Carboxylic acid hydrazides of 1,2,3-triazole bearingbenzenesulfonamide 18 (1.1 mmol) and substituted 1,3-diketones 19(1.1 mmol) in DMF (15 ml), added conc. HCl (1 ml) and then stirred at50 C for 5 hrs. Thereafter, few drops of conc. H2SO4 were added andthe reaction mixture was further stirred at 90 C in silicon oil bath for9-12 hrs. The reaction was monitored through TLC and after completion,the reaction mixture was allowed to cool and poured into ice coldwater to obtain a solid which was filtered and dried to afford crudesolid. Crude product thus obtained was recrystallized in appropriatesolvent. It is pertinent to mention here that under the same reactionconditions thienyl substituted 1,3-diketones 19 on reacting withCarboxylic acid hydrazides of 1,2,3-triazole bearing benzenesulfonamide18 afforded corresponding hydrazone-carbonyl-1,2,3-triazoles 13.

Reference： [1]Bioorganic Chemistry,2019,vol. 85,p. 198 - 208

18
[ 18931-61-8 ]
4-[4-(hydrazinocarbonyl)-5-phenyl-1H-1,2,3-triazol-1-yl]benzenesulphonamide [ No CAS ]
4-(4-(3-(4-bomophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)-5-phenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%		General procedure: To a solution of Carboxylic acid hydrazides of 1,2,3-triazole bearingbenzenesulfonamide 18 (1.1 mmol) and substituted 1,3-diketones 19(1.1 mmol) in DMF (15 ml), added conc. HCl (1 ml) and then stirred at50 C for 5 hrs. Thereafter, few drops of conc. H2SO4 were added andthe reaction mixture was further stirred at 90 C in silicon oil bath for9-12 hrs. The reaction was monitored through TLC and after completion,the reaction mixture was allowed to cool and poured into ice coldwater to obtain a solid which was filtered and dried to afford crudesolid. Crude product thus obtained was recrystallized in appropriatesolvent. It is pertinent to mention here that under the same reactionconditions thienyl substituted 1,3-diketones 19 on reacting withCarboxylic acid hydrazides of 1,2,3-triazole bearing benzenesulfonamide18 afforded corresponding hydrazone-carbonyl-1,2,3-triazoles 13.

Reference： [1]Bioorganic Chemistry,2019,vol. 85,p. 198 - 208

19
[ 18931-61-8 ]
4-[4-(hydrazinocarbonyl)-5-(p-tolyl)-1H-1,2,3-triazol-1-yl]benzenesulfonamide [ No CAS ]
4-(4-(3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)-5-(p-tolyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67%		General procedure: To a solution of Carboxylic acid hydrazides of 1,2,3-triazole bearingbenzenesulfonamide 18 (1.1 mmol) and substituted 1,3-diketones 19(1.1 mmol) in DMF (15 ml), added conc. HCl (1 ml) and then stirred at50 C for 5 hrs. Thereafter, few drops of conc. H2SO4 were added andthe reaction mixture was further stirred at 90 C in silicon oil bath for9-12 hrs. The reaction was monitored through TLC and after completion,the reaction mixture was allowed to cool and poured into ice coldwater to obtain a solid which was filtered and dried to afford crudesolid. Crude product thus obtained was recrystallized in appropriatesolvent. It is pertinent to mention here that under the same reactionconditions thienyl substituted 1,3-diketones 19 on reacting withCarboxylic acid hydrazides of 1,2,3-triazole bearing benzenesulfonamide18 afforded corresponding hydrazone-carbonyl-1,2,3-triazoles 13.

Reference： [1]Bioorganic Chemistry,2019,vol. 85,p. 198 - 208

20
[ 18931-61-8 ]
4-[4-(hydrazinocarbonyl)-5-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]benzenesulfonamide [ No CAS ]
4-(4-(3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)-5-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%		General procedure: To a solution of Carboxylic acid hydrazides of 1,2,3-triazole bearingbenzenesulfonamide 18 (1.1 mmol) and substituted 1,3-diketones 19(1.1 mmol) in DMF (15 ml), added conc. HCl (1 ml) and then stirred at50 C for 5 hrs. Thereafter, few drops of conc. H2SO4 were added andthe reaction mixture was further stirred at 90 C in silicon oil bath for9-12 hrs. The reaction was monitored through TLC and after completion,the reaction mixture was allowed to cool and poured into ice coldwater to obtain a solid which was filtered and dried to afford crudesolid. Crude product thus obtained was recrystallized in appropriatesolvent. It is pertinent to mention here that under the same reactionconditions thienyl substituted 1,3-diketones 19 on reacting withCarboxylic acid hydrazides of 1,2,3-triazole bearing benzenesulfonamide18 afforded corresponding hydrazone-carbonyl-1,2,3-triazoles 13.

Reference： [1]Bioorganic Chemistry,2019,vol. 85,p. 198 - 208

21
[ 18931-61-8 ]
[ 219986-65-9 ]

Yield	Reaction Conditions	Operation in experiment
98%	With hydrazine hydrate; In ethanol; at 90℃; for 18h;	To a stirred solution of l-(4-bromophenyl)-4,4,4-trifluorobutane-l,3-dione (5.8 g, 19.7 mmol) in ethanol (2 mL), hydrazine hydrate (4.78 mL, 98 mmol) was added and refluxed at 90 C for 18 h. After completion of the reaction, the reaction mixture was concentrated and quenched with crushed ice (100g) with stirring. The precipitate was filtered and solid was dried under reduced pressure to obtain 3-(4-bromophenyl)-5-(trifluoromethyl)-lH-pyrazole (5.62 g, 98 % yield).

Reference： [1]Patent: WO2019/171234,2019,A1 .Location in patent: Page/Page column 108

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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
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.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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
Health hazards
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
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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

[ CAS No. 18931-61-8 ] {[proInfo.proName]}

Quality Control of [ 18931-61-8 ]

Related Doc. of [ 18931-61-8 ]

Product Details of [ 18931-61-8 ]

Safety of [ 18931-61-8 ]

Application In Synthesis of [ 18931-61-8 ]

[ 18931-61-8 ] Synthesis Path-Downstream 1~21

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry