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[ CAS No. 155820-88-5 ]

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CAS No. :	155820-88-5	MDL No. :	MFCD10697865
Formula :	C₈H₆BrF₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	239.03 g/mol	Pubchem ID :	-
Synonyms :

Safety of [ 155820-88-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 155820-88-5 ]

Downstream synthetic route of [ 155820-88-5 ]

[ 155820-88-5 ] Synthesis Path-Downstream 1~26

1
[ 383-62-0 ]
[ 873-75-6 ]
[ 155820-88-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1994,p. 725 - 730

2
4-bromobenzyl fluorosulfonyldifluoroacetate [ No CAS ]
[ 155820-88-5 ]

Yield	Reaction Conditions	Operation in experiment
72%	With copper(l) iodide In N,N-dimethyl-formamide at 70℃; for 8h;

Reference： [1]Duan, Jian-Xing; Chen, Quing-Yun [Journal of the Chemical Society. Perkin transactions I, 1994, # 6, p. 725 - 730]

3
[ 84750-93-6 ]
[ 155820-88-5 ]

Yield	Reaction Conditions	Operation in experiment
92%	With potassium fluoride; 18-crown-6 ether In N,N-dimethyl-formamide at 70℃; for 4h;
64 %Spectr.	With potassium fluoride; 18-crown-6 ether In water; N,N-dimethyl-formamide at 80 - 140℃; sealed tube;

Reference： [1]Lee, Chuan-Chen; Lin, Shaw-Tao [Journal of Chemical Research - Part S, 2000, # 3, p. 142 - 144]
[2]Zhu, Lingui; Li, Ya; Zhao, Yanchuan; Hu, Jinbo [Tetrahedron Letters, 2010, vol. 51, # 47, p. 6150 - 6152]

4
[ 680-15-9 ]
[ 589-15-1 ]
[ 155820-88-5 ]

Yield	Reaction Conditions	Operation in experiment
67%	In 1-methyl-pyrrolidin-2-one at 20 - 80℃;	40A 1-Bromo-4-(2,2,2-trifluoroethyl)benzene Example 40A 1-Bromo-4-(2,2,2-trifluoroethyl)benzene A solution of 25.0 g (100 mmol) of 4-bromobenzyl bromide in 1-methyl-2-pyrrolidone (121 ml) was admixed at RT with 4.95 g (26.0 mmol) of copper(I) iodide and 37.5 g (195 mmol) of methyl 2,2-difluoro-2-(fluorosulphonyl)acetate. The mixture was heated to 80° C. and then stirred overnight. The reaction solution was added to water and extracted with diethyl ether, and the organic phase was dried over sodium sulphate. After filtering and concentrating the organic phase under reduced pressure, the residue was purified by means of column chromatography (silica gel, cyclohexane/ethyl acetate 20:1). Yield: 16.1 g (67% of theory) GC-MS (Method 1F): Rt=2.66 min; MS (ESIpos): m/z=240 [M+H]+.
67%	In 1-methyl-pyrrolidin-2-one at 20 - 80℃;	51A 1-bromo-4-(2,2,2-trifluoroethyl)benzene Example 51A1-Bromo-4-(2,2,2-trifluoroethyl)benzene A solution of 25.0 g (100 mmol) of 4-bromobenzyl bromide in 1-methyl-2-pyrrolidone (121 ml) was admixed at RT with 4.95 g (26.0 mmol) of copper(I) iodide and 37.5 g (195 mmol) of methyl 2,2-difluoro-2-(fluorosulphonyl)acetate. The mixture was heated to 80° C. and then stirred overnight. The reaction solution was added to water and extracted with diethyl ether, and the organic phase was dried over sodium sulphate. After filtering and concentrating the organic phase in vacuo, the residue was purified by means of column chromatography (silica gel, cyclohexane/ethyl acetate 20:1). Yield: 16.1 g (67% of theory)GC-MS (Method 1F): Rt=2.66 min; MS (ESIpos): m/z=240 [M+H]+.
	With copper(l) iodide In 1-methyl-pyrrolidin-2-one at 80℃; for 24h;

Reference： [1]Current Patent Assignee: BAYER AG - US2010/305111, 2010, A1 Location in patent: Page/Page column 23-24
[2]Current Patent Assignee: BAYER AG - US2011/21489, 2011, A1 Location in patent: Page/Page column 30
[3]Parrish, Cynthia A.; Adams, Nicholas D.; Auger, Kurt R.; Burgess, Joelle L.; Carson, Jeffrey D.; Chaudhari, Amita M.; Copeland, Robert A.; Diamond, Melody A.; Donatelli, Carla A.; Duffy, Kevin J.; Faucette, Leo F.; Finer, Jeffrey T.; Huffman, William F.; Hugger, Erin D.; Jackson, Jeffrey R.; Knight, Steven D.; Luo, Lusong; Moore, Michael L.; Newlander, Ken A.; Ridgers, Lance H.; Sakowicz, Roman; Shaw, Antony N.; Sung, Chiu-Mei M.; Sutton, David; Wood, Kenneth W.; Zhang, Shu-Yun; Zimmerman, Michael N.; Dhanak, Dashyant [Journal of Medicinal Chemistry, 2007, vol. 50, # 20, p. 4939 - 4952]

5
[ 155820-88-5 ]
[ 214360-73-3 ]
4-[4'-(2,2,2-trifluoroethyl)-4-biphenylyl]amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 17h;

Reference： [1]Parrish, Cynthia A.; Adams, Nicholas D.; Auger, Kurt R.; Burgess, Joelle L.; Carson, Jeffrey D.; Chaudhari, Amita M.; Copeland, Robert A.; Diamond, Melody A.; Donatelli, Carla A.; Duffy, Kevin J.; Faucette, Leo F.; Finer, Jeffrey T.; Huffman, William F.; Hugger, Erin D.; Jackson, Jeffrey R.; Knight, Steven D.; Luo, Lusong; Moore, Michael L.; Newlander, Ken A.; Ridgers, Lance H.; Sakowicz, Roman; Shaw, Antony N.; Sung, Chiu-Mei M.; Sutton, David; Wood, Kenneth W.; Zhang, Shu-Yun; Zimmerman, Michael N.; Dhanak, Dashyant [Journal of Medicinal Chemistry, 2007, vol. 50, # 20, p. 4939 - 4952]

6
[ 873-75-6 ]
[ 155820-88-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 82 percent / pyridine / 0.17 h / 0 - 10 °C 2: 72 percent / CuI / dimethylformamide / 8 h / 70 °C
	Multi-step reaction with 2 steps 1.1: sodium hydride; 1H-imidazole / tetrahydrofuran; mineral oil / 0.5 h / 0 - 20 °C / Inert atmosphere 1.2: 20 °C / Inert atmosphere 1.3: 20 °C / Inert atmosphere 2.1: copper / acetonitrile / 9 h / 60 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / 0 - 20 °C 1.2: 1 h / 20 °C 2.1: methyl iodide / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: 15 h / 80 °C

Reference： [1]Duan, Jian-Xing; Chen, Quing-Yun [Journal of the Chemical Society. Perkin transactions I, 1994, # 6, p. 725 - 730]
[2]Zhu, Lingui; Liu, Shasha; Douglas, Justin T.; Altman, Ryan A. [Chemistry - A European Journal, 2013, vol. 19, # 38, p. 12800 - 12805]
[3]Li, Jun-Li; Yang, Xian-Jin; Wang, Yanan; Liu, Jin-Tao [Journal of Fluorine Chemistry, 2015, vol. 178, p. 254 - 259]

7
[ 557-21-1 ]
[ 155820-88-5 ]
4-(2,2,2-trifluoroethyl)-benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
48%	In N,N-dimethyl-formamide at 100℃; for 18h;	I-17 Example 1-17 4-f2,2,2-Trifluoroethyl)benzonitrile; Intermediate 17 To the DMF (25 mL) solution of l-bromo-4-(2,2,2-trifiuoroethyl)benzene (2.15 g, 9.00 mmol) were zinc cyanide (2.11 g, 18.0 mmol) then Pd(PPh3)4 (0.828 g, 0.720 mmol) added. The mixture was heated at 1000C for 18 hours then cooled to room temperature, diluted with ethyl acetate (50 mL) and filtered through a short bed of celite. The filtrate was concentrated under reduced pressure. The crude residue was purified by silica gel column chromatography using hexane : ethyl acetate = 90:10 as eluent to give the title compound as a white solid, 800 mg (48%). 1H NMR (400 MHz, CDCl3) δ (ppm) 7.67 (d, 2 H) 7.43 (d, 2 H) 3.44 (q, 2 H). 19F NMR (400 MHz, CDCl3) δ (ppm) -65.85, -65.88 and -65.91. MS (ESI) m/z 186 [M+H].
48%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾ In N,N-dimethyl-formamide at 100℃; for 18h;
48%	In DMF (N,N-dimethylformamide) at 100℃; for 18h;	I-31 To the DMF (25 niL) solution of l-bromo-4-(2,2,2-trifluoroethyl)benzene (2.15 g, 9.00 mmol) were zinc cyanide (2.11 g, 18.0 mmol) and Pd(PPh3)4 (0.828 g, 0.720 mmol) added. The mixture was heated at 1000C for 18 hours then cooled to room temperature, diluted with ethyl acetate (50 mL) and filtered through a short bed of celite. The filtrate was concentrated under reduced pressure. The crude residue was purified by silica gel column chromatography using hexane : ethyl acetate = 90: 10 as eluent to give the title compound as a white solid, 800 mg (48%).1H NMR (400 MHz, CDCl3) δ (ppm) 7.67 (d, 2 H) 7.43 (d, 2 H) 3.44 (q, 2 H). 19F NMR (400 MHz, CDCl3) δ (ppm) -65.85, -65.88 and -65.91. MS (ESI) m/z 186 [M+H].

48%

In DMF (N,N-dimethylformamide) at 100℃; for 18h;

I-16 To the DMF (25 mL) solution of l-bromo-4-(2,2,2-trifluoroethyl)benzene (2.15 g, 9.00 mmol) were zinc cyanide (2.11 g, 18.0 mmol) then Pd(PPh3)4 (0.828 g, 0.720 mmol) added. The mixture was heated at 1000C for 18 hours then cooled to room temperature, diluted with ethyl acetate (50 mL) and filtered through a short bed of celite. The filtrate was concentrated under reduced pressure. The crude residue was purified by silica gel column chromatography using hexane : ethyl acetate = 90:10 as eluent to give the title compound as a white solid, 800 mg (48%). 1H NMR (400 MHz, CDCl3) δ (ppm) 7.67 (d, 2 H) 7.43 (d, 2 H) 3.44 (q, 2 H). 19F NMR (400 MHz, CDCl3) δ (ppm) -65.85, -65.88 and -65.91. MS (ESI) m/z 186 [M+H].

Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - WO2009/145719, 2009, A1 Location in patent: Page/Page column 30
[2]MacSari, Istvan; Besidski, Yevgeni; Csjernyik, Gabor; Nilsson, Linda I.; Sandberg, Lars; Yngve, Ulrika; Åhlin, Kristofer; Bueters, Tjerk; Eriksson, Anders B.; Lund, Per-Eric; Venyike, Elisabet; Oerther, Sandra; Hygge Blakeman, Karin; Luo, Lei; Arvidsson, Per I. [Journal of Medicinal Chemistry, 2012, vol. 55, # 15, p. 6866 - 6880]
[3]Current Patent Assignee: ASTRAZENECA PLC - WO2009/145718, 2009, A1 Location in patent: Page/Page column 43
[4]Current Patent Assignee: ASTRAZENECA PLC - WO2009/145721, 2009, A1 Location in patent: Page/Page column 34

8
[5-(methoxycarbonyl)pyridin-3-yl]boronic acid hydrochloride [ No CAS ]
[ 155820-88-5 ]
[ 1256841-40-3 ]

Yield	Reaction Conditions	Operation in experiment
69%	Stage #1: [5-(methoxycarbonyl)pyridin-3-yl]boronic acid hydrochloride; 1-bromo-4-(2,2,2-trifluoroethyl)benzene With potassium fluoride; potassium carbonate In ethanol; water; toluene at 20℃; for 8h; Inert atmosphere; Reflux; Stage #2: for 8h; Reflux;	52A methyl 5-[4-(2,2,2-trifluoroethyl)phenyl]nicotinate Example 52AMethyl 5-[4-(2,2,2-trifluoroethyl)phenyl]nicotinate A solution of 8.00 g (33.5 mmol) of the compound from Example 51A in toluene (304 ml) was admixed under argon at RT with 10.9 g (50.2 mmol) of the compound from Example 29A in ethanol (100 ml) and 5.10 g (36.8 mmol) of potassium carbonate. After stirring for 10 min, 3.87 g (3.35 mmol) of tetrakis(triphenylphosphine)palladium and then 5.83 g (100 mmol) of potassium fluoride in water (64 ml) were added. The mixture was stirred under reflux for 8 h, and the reaction solution was cooled and diluted with ethyl acetate. The reaction solution was washed in water, and the organic phase was dried over magnesium sulphate, filtered and concentrated under reduced pressure. The residue was purified by means of column chromatography (silica gel, dichloromethane/methanol 100:1→80:1). Yield: 9.20 g (69% of theory, purity 75%)LC-MS (Method 6B): Rt=1.06 min; MS (ESIpos): m/z=296 [M+H]+.

Reference： [1]Current Patent Assignee: BAYER AG - US2011/21489, 2011, A1 Location in patent: Page/Page column 30

9
[5-(methoxycarbonyl)pyridin-3-yl]boronic acid hydrochloride [ No CAS ]
[ 155820-88-5 ]
[ 1256841-40-3 ]

Yield	Reaction Conditions	Operation in experiment
69%	With potassium fluoride; potassium carbonate In ethanol; water; toluene at 20℃; for 8h; Reflux;	41A Methyl 5-[4-(2,2,2-trifluoroethyl)phenyl]nicotinate Example 41A Methyl 5-[4-(2,2,2-trifluoroethyl)phenyl]nicotinate A solution of 8.00 g (33.5 mmol) of the compound from Example 40A in toluene (304 ml) was admixed under argon at RT with 10.9 g (50.2 mmol) of the compound from Example 33A in ethanol (100 ml) and 5.10 g (36.8 mmol) of potassium carbonate. After stirring for 10 min, 3.87 g (3.35 mmol) of tetrakis(triphenylphosphine)palladium and then 5.83 g (100 mmol) of potassium fluoride in water (64 ml) were added. The mixture was stirred under reflux for 8 h, and the reaction solution was cooled and diluted with ethyl acetate. The reaction solution was washed in water, and the organic phase was dried over magnesium sulphate, filtered and concentrated under reduced pressure. The residue was purified by means of column chromatography (silica gel, dichloromethane/methanol 100:1→80:1). Yield: 9.20 g (69% of theory, purity 75%) LC-MS (Method 5B): Rt=1.06 min; MS (ESIpos): m/z=296 [M+H]+.

Reference： [1]Current Patent Assignee: BAYER AG - US2010/305111, 2010, A1 Location in patent: Page/Page column 24

10
[ 155820-88-5 ]
(cis)-methyl 5-[4-(2,2,2-trifluoroethyl)phenyl]piperidine-3-carboxylate [ No CAS ]
(trans)-methyl 5-[4-(2,2,2-trifluoroethyl)phenyl]piperidine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: potassium carbonate; potassium fluoride / tetrakis(triphenylphosphine) palladium⁽⁰⁾ / toluene; ethanol; water / 8 h / 20 °C / Inert atmosphere; Reflux 1.2: 8 h / Reflux 2.1: hydrogen / palladium 10% on activated carbon; platinum(IV) oxide / concentrated acetic acid / 6 h / 760.05 Torr

Reference： [1]Current Patent Assignee: BAYER AG - US2011/21489, 2011, A1

11
[ 155820-88-5 ]
[ 73183-34-3 ]
[ 1310949-87-1 ]

Yield	Reaction Conditions	Operation in experiment
12%	With triethylamine In 1,4-dioxane; water at 80℃; for 7.5h; Inert atmosphere;	5.27 Reference Example 5-27 4,4,5,5-Tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane A solution of 1-bromo-4-(2,2,2-trifluoroethyl)benzene (510 mg), bis(pinacolato)diborane (1.08 g), a 1,1'-bis(diphenylphosphino)ferrocenepalladium chloride-dichloromethane complex (70 mg) and triethylamine (1.2 mL) in 1,4-dioxane (10 mL) was stirred at 80° C. for 7.5 hours in a nitrogen atmosphere. The reaction solution was cooled to room temperature and water was added, followed by extraction with ethyl acetate. The organic layer was washed with water and brine, dried over anhydrous magnesium sulfate and filtered. The solvent was then evaporated under reduced pressure. The residue was purified by silica gel column chromatography (hexane:ethyl acetate=10:0→10:1) to give the title compound as a colorless solid (68 mg, 12%). 1H NMR (300 MHz, CDCl3) δ ppm 1.34 (s, 12H), 3.37 (q, J=10.9 Hz, 2H), 7.29 (d, J=7.2 Hz, 2H), 7.80 (d, J=8.1 Hz, 2H).

Reference： [1]Current Patent Assignee: NISSAN CHEMICAL CORPORATION - US2011/237791, 2011, A1 Location in patent: Page/Page column 82

12
[ 155820-88-5 ]
[ 1198117-96-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 18 h / 100 °C 2.1: borane-THF / tetrahydrofuran / 18 h / 60 °C 2.2: 2 h / Reflux 3.1: 18 h / Reflux 4.1: N-ethyl-N,N-diisopropylamine; trichlorophosphate / dichloromethane / 16 h / -15 - 20 °C / Inert atmosphere
	Multi-step reaction with 4 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / DMF (N,N-dimethylformamide) / 18 h / 100 °C 2.1: borane-THF / tetrahydrofuran / 18 h / 60 °C 2.2: 2 h / Reflux 3.1: 18 h / Reflux 4.1: N-ethyl-N,N-diisopropylamine; trichlorophosphate / dichloromethane / -20 - 25 °C

Reference： [1]MacSari, Istvan; Besidski, Yevgeni; Csjernyik, Gabor; Nilsson, Linda I.; Sandberg, Lars; Yngve, Ulrika; Åhlin, Kristofer; Bueters, Tjerk; Eriksson, Anders B.; Lund, Per-Eric; Venyike, Elisabet; Oerther, Sandra; Hygge Blakeman, Karin; Luo, Lei; Arvidsson, Per I. [Journal of Medicinal Chemistry, 2012, vol. 55, # 15, p. 6866 - 6880]
[2]Current Patent Assignee: ASTRAZENECA PLC - WO2009/145718, 2009, A1 Current Patent Assignee: ASTRAZENECA PLC - WO2009/145721, 2009, A1

13
[ 155820-88-5 ]
[ 1198117-94-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 18 h / 100 °C 2.1: borane-THF / tetrahydrofuran / 18 h / 60 °C 2.2: 2 h / Reflux
	Multi-step reaction with 2 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / DMF (N,N-dimethylformamide) / 18 h / 100 °C 2.1: borane-THF / tetrahydrofuran / 18 h / 60 °C 2.2: 2 h / Reflux

Reference： [1]MacSari, Istvan; Besidski, Yevgeni; Csjernyik, Gabor; Nilsson, Linda I.; Sandberg, Lars; Yngve, Ulrika; Åhlin, Kristofer; Bueters, Tjerk; Eriksson, Anders B.; Lund, Per-Eric; Venyike, Elisabet; Oerther, Sandra; Hygge Blakeman, Karin; Luo, Lei; Arvidsson, Per I. [Journal of Medicinal Chemistry, 2012, vol. 55, # 15, p. 6866 - 6880]
[2]Current Patent Assignee: ASTRAZENECA PLC - WO2009/145718, 2009, A1 Current Patent Assignee: ASTRAZENECA PLC - WO2009/145721, 2009, A1

14
[ 155820-88-5 ]
[ 1198117-95-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 18 h / 100 °C 2.1: borane-THF / tetrahydrofuran / 18 h / 60 °C 2.2: 2 h / Reflux 3.1: 18 h / Reflux
	Multi-step reaction with 3 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / DMF (N,N-dimethylformamide) / 18 h / 100 °C 2.1: borane-THF / tetrahydrofuran / 18 h / 60 °C 2.2: 2 h / Reflux 3.1: 18 h / Reflux

Reference： [1]MacSari, Istvan; Besidski, Yevgeni; Csjernyik, Gabor; Nilsson, Linda I.; Sandberg, Lars; Yngve, Ulrika; Åhlin, Kristofer; Bueters, Tjerk; Eriksson, Anders B.; Lund, Per-Eric; Venyike, Elisabet; Oerther, Sandra; Hygge Blakeman, Karin; Luo, Lei; Arvidsson, Per I. [Journal of Medicinal Chemistry, 2012, vol. 55, # 15, p. 6866 - 6880]
[2]Current Patent Assignee: ASTRAZENECA PLC - WO2009/145718, 2009, A1 Current Patent Assignee: ASTRAZENECA PLC - WO2009/145721, 2009, A1

15
[ 155820-88-5 ]
[ 1198117-44-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 18 h / 100 °C 2.1: borane-THF / tetrahydrofuran / 18 h / 60 °C 2.2: 2 h / Reflux 3.1: 18 h / Reflux 4.1: N-ethyl-N,N-diisopropylamine; trichlorophosphate / dichloromethane / 16 h / -15 - 20 °C / Inert atmosphere 5.1: methanol / 20 °C

Reference： [1]MacSari, Istvan; Besidski, Yevgeni; Csjernyik, Gabor; Nilsson, Linda I.; Sandberg, Lars; Yngve, Ulrika; Åhlin, Kristofer; Bueters, Tjerk; Eriksson, Anders B.; Lund, Per-Eric; Venyike, Elisabet; Oerther, Sandra; Hygge Blakeman, Karin; Luo, Lei; Arvidsson, Per I. [Journal of Medicinal Chemistry, 2012, vol. 55, # 15, p. 6866 - 6880]

16
[ 129946-88-9 ]
O-4-bromophenylmethyl S-methyl dithiocarbonate [ No CAS ]
[ 155820-88-5 ]

Yield	Reaction Conditions	Operation in experiment
60 %Spectr.	With copper In acetonitrile at 60℃; for 9h; Inert atmosphere;

Reference： [1]Zhu, Lingui; Liu, Shasha; Douglas, Justin T.; Altman, Ryan A. [Chemistry - A European Journal, 2013, vol. 19, # 38, p. 12800 - 12805]

17
[ 371-67-5 ]
[ 5467-74-3 ]
[ 84750-93-6 ]
[ 155820-88-5 ]

Yield	Reaction Conditions	Operation in experiment
75%	With ammonium chloride; lithium hydroxide at 100℃; for 24h; Schlenk technique;

Reference： [1]Wu, Guojiao; Deng, Yifan; Wu, Chaoqiang; Wang, Xi; Zhang, Yan; Wang, Jianbo [European Journal of Organic Chemistry, 2014, vol. 2014, # 21, p. 4477 - 4481]

18
[ 5467-74-3 ]
[ 373-88-6 ]
[ 155820-88-5 ]

Reference： [1]European Journal of Organic Chemistry,2014,vol. 2014,p. 4477 - 4481

19
[ 680-15-9 ]
4-bromobenzyl diphenylphosphinite [ No CAS ]
[ 155820-88-5 ]

Yield	Reaction Conditions	Operation in experiment
203 mg	Stage #1: 4-bromobenzyl diphenylphosphinite With methyl iodide In N,N-dimethyl-formamide at 20℃; for 1h; Stage #2: 2,2-difluoro-2-(fluorosulfonyl)acetate With copper(l) iodide In N,N-dimethyl-formamide at 80℃; for 15h;	3 4.3. General procedure for the preparation of compound 3 General procedure: To a stirred solution of benzyl or allyl alcohol (1, 1.5 mmol) in THF (10 mL) was added n-BuLi (1.6 M in hexane, 0.95 mL) at 0 °C. The mixture was warmed to room temperature. After stirring for 1 h, a solution of Ph2PCl (1.5 mmol) in THF (5 mL) was added at 0 °C, and the resulted mixture was continuously stirred at room temperature for 1 h and quenched with water after completion ofthe reaction (detected by TLC). The aqueous layer was extracted with dichloromethane. The combined organic layer was dried over anhydrous sodium sulfate. Compound 2 was obtained after filtration and evaporation. To a solution of 2 in DMF (10 mL) was added CH3I (4.5 mmol) at room temperature. After stirring for 1 h, methyl fluorosulfonyldifluoroacetate (4.5 mmol) and CuI (0.30 mmol) were added. The mixture was heated and stirred at 80 °C for 15 h. Then the reaction was quenched with water and the resulting mixture was extracted with diethyl ether. The extract was dried over sodium sulfate. After removal of solvent, the crude product was purified by chromatography on silica gel to give 3 (eluent: n-hexane).

Reference： [1]Li, Jun-Li; Yang, Xian-Jin; Wang, Yanan; Liu, Jin-Tao [Journal of Fluorine Chemistry, 2015, vol. 178, p. 254 - 259]

20
[ 22246-12-4 ]
[ 155820-88-5 ]
6-methoxy-2-(4-(2,2,2-trifluoroethyl)phenyl)-3,4-dihydroisoquinolin-1(2H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
29%	With copper(l) iodide; potassium carbonate In N,N-dimethyl-formamide at 150℃; for 16h; Inert atmosphere;

Reference： [1]Burks, Heather E.; Abrams, Tinya; Kirby, Christina A.; Baird, Jason; Fekete, Alexander; Hamann, Lawrence G.; Kim, Sunkyu; Lombardo, Franco; Loo, Alice; Lubicka, Danuta; Macchi, Kaitlin; McDonnell, Donald P.; Mishina, Yuji; Norris, John D.; Nunez, Jill; Saran, Chitra; Sun, Yingchuan; Thomsen, Noel M.; Wang, Chunrong; Wang, Jianling; Peukert, Stefan [Journal of Medicinal Chemistry, 2017, vol. 60, # 7, p. 2790 - 2818]

21
[ 155820-88-5 ]
(E)-methyl 3-(4-(6-hydroxy-1-methyl-2-(4-(2,2,2-trifluoroethyl)phenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl)acrylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: copper(l) iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 150 °C / Inert atmosphere 2.1: n-butyllithium / pentane; n-heptane / 1 h / 20 °C 2.2: 1 h / -78 °C 3.1: perchloric acid / tetrahydrofuran; pentane; n-heptane; water; ethyl acetate / 0.5 h / 20 °C 4.1: tetrahydrofuran / 1 h / 0 °C 5.1: bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide / 1 h / 150 °C / Microwave irradiation 6.1: aluminum (III) chloride; ethanethiol / dichloromethane / 4 h / 0 - 20 °C

Reference： [1]Burks, Heather E.; Abrams, Tinya; Kirby, Christina A.; Baird, Jason; Fekete, Alexander; Hamann, Lawrence G.; Kim, Sunkyu; Lombardo, Franco; Loo, Alice; Lubicka, Danuta; Macchi, Kaitlin; McDonnell, Donald P.; Mishina, Yuji; Norris, John D.; Nunez, Jill; Saran, Chitra; Sun, Yingchuan; Thomsen, Noel M.; Wang, Chunrong; Wang, Jianling; Peukert, Stefan [Journal of Medicinal Chemistry, 2017, vol. 60, # 7, p. 2790 - 2818]

22
[ 155820-88-5 ]
(E)-3-(4-(6-hydroxy-1-methyl-2-(4-(2,2,2-trifluoroethyl)phenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl)acrylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: copper(l) iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 150 °C / Inert atmosphere 2.1: n-butyllithium / pentane; n-heptane / 1 h / 20 °C 2.2: 1 h / -78 °C 3.1: perchloric acid / tetrahydrofuran; pentane; n-heptane; water; ethyl acetate / 0.5 h / 20 °C 4.1: tetrahydrofuran / 1 h / 0 °C 5.1: bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide / 1 h / 150 °C / Microwave irradiation 6.1: aluminum (III) chloride; ethanethiol / dichloromethane / 4 h / 0 - 20 °C 7.1: lithium hydroxide; water / tetrahydrofuran; methanol / 1 h / 20 °C

Reference： [1]Burks, Heather E.; Abrams, Tinya; Kirby, Christina A.; Baird, Jason; Fekete, Alexander; Hamann, Lawrence G.; Kim, Sunkyu; Lombardo, Franco; Loo, Alice; Lubicka, Danuta; Macchi, Kaitlin; McDonnell, Donald P.; Mishina, Yuji; Norris, John D.; Nunez, Jill; Saran, Chitra; Sun, Yingchuan; Thomsen, Noel M.; Wang, Chunrong; Wang, Jianling; Peukert, Stefan [Journal of Medicinal Chemistry, 2017, vol. 60, # 7, p. 2790 - 2818]

23
[ 155820-88-5 ]
1-(4-bromophenyl)-6-methoxy-1-methyl-2-(4-(2,2,2-trifluoroethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: copper(l) iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 150 °C / Inert atmosphere 2.1: n-butyllithium / pentane; n-heptane / 1 h / 20 °C 2.2: 1 h / -78 °C 3.1: perchloric acid / tetrahydrofuran; pentane; n-heptane; water; ethyl acetate / 0.5 h / 20 °C 4.1: tetrahydrofuran / 1 h / 0 °C

Reference： [1]Burks, Heather E.; Abrams, Tinya; Kirby, Christina A.; Baird, Jason; Fekete, Alexander; Hamann, Lawrence G.; Kim, Sunkyu; Lombardo, Franco; Loo, Alice; Lubicka, Danuta; Macchi, Kaitlin; McDonnell, Donald P.; Mishina, Yuji; Norris, John D.; Nunez, Jill; Saran, Chitra; Sun, Yingchuan; Thomsen, Noel M.; Wang, Chunrong; Wang, Jianling; Peukert, Stefan [Journal of Medicinal Chemistry, 2017, vol. 60, # 7, p. 2790 - 2818]

24
[ 155820-88-5 ]
C₂₄H₂₀BrF₃NO⁽¹⁺⁾*ClO₄^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: copper(l) iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 150 °C / Inert atmosphere 2.1: n-butyllithium / pentane; n-heptane / 1 h / 20 °C 2.2: 1 h / -78 °C 3.1: perchloric acid / tetrahydrofuran; pentane; n-heptane; water; ethyl acetate / 0.5 h / 20 °C

Reference： [1]Burks, Heather E.; Abrams, Tinya; Kirby, Christina A.; Baird, Jason; Fekete, Alexander; Hamann, Lawrence G.; Kim, Sunkyu; Lombardo, Franco; Loo, Alice; Lubicka, Danuta; Macchi, Kaitlin; McDonnell, Donald P.; Mishina, Yuji; Norris, John D.; Nunez, Jill; Saran, Chitra; Sun, Yingchuan; Thomsen, Noel M.; Wang, Chunrong; Wang, Jianling; Peukert, Stefan [Journal of Medicinal Chemistry, 2017, vol. 60, # 7, p. 2790 - 2818]

25
[ 155820-88-5 ]
C₂₄H₂₁BrF₃NO₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: copper(l) iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 150 °C / Inert atmosphere 2.1: n-butyllithium / pentane; n-heptane / 1 h / 20 °C 2.2: 1 h / -78 °C

Reference： [1]Burks, Heather E.; Abrams, Tinya; Kirby, Christina A.; Baird, Jason; Fekete, Alexander; Hamann, Lawrence G.; Kim, Sunkyu; Lombardo, Franco; Loo, Alice; Lubicka, Danuta; Macchi, Kaitlin; McDonnell, Donald P.; Mishina, Yuji; Norris, John D.; Nunez, Jill; Saran, Chitra; Sun, Yingchuan; Thomsen, Noel M.; Wang, Chunrong; Wang, Jianling; Peukert, Stefan [Journal of Medicinal Chemistry, 2017, vol. 60, # 7, p. 2790 - 2818]

26
[ 155820-88-5 ]
(E)-methyl 3-(4-(6-methoxy-1-methyl-2-(4-(2,2,2-trifluoroethyl)phenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl)acrylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: copper(l) iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 150 °C / Inert atmosphere 2.1: n-butyllithium / pentane; n-heptane / 1 h / 20 °C 2.2: 1 h / -78 °C 3.1: perchloric acid / tetrahydrofuran; pentane; n-heptane; water; ethyl acetate / 0.5 h / 20 °C 4.1: tetrahydrofuran / 1 h / 0 °C 5.1: bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide / 1 h / 150 °C / Microwave irradiation

Reference： [1]Burks, Heather E.; Abrams, Tinya; Kirby, Christina A.; Baird, Jason; Fekete, Alexander; Hamann, Lawrence G.; Kim, Sunkyu; Lombardo, Franco; Loo, Alice; Lubicka, Danuta; Macchi, Kaitlin; McDonnell, Donald P.; Mishina, Yuji; Norris, John D.; Nunez, Jill; Saran, Chitra; Sun, Yingchuan; Thomsen, Noel M.; Wang, Chunrong; Wang, Jianling; Peukert, Stefan [Journal of Medicinal Chemistry, 2017, vol. 60, # 7, p. 2790 - 2818]

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
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

Ghs Hazard Statements

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