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CAS No. : | 401-79-6 | MDL No. : | MFCD00190105 |
Formula : | C8H7F3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VJYXZJGDFJJDGF-UHFFFAOYSA-N |
M.W : | 160.14 | Pubchem ID : | 136246 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.41 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.93 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 3.31 |
Log Po/w (WLOGP) : | 4.17 |
Log Po/w (MLOGP) : | 3.68 |
Log Po/w (SILICOS-IT) : | 3.28 |
Consensus Log Po/w : | 3.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.26 |
Solubility : | 0.0889 mg/ml ; 0.000555 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.99 |
Solubility : | 0.165 mg/ml ; 0.00103 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.66 |
Solubility : | 0.0351 mg/ml ; 0.000219 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.04 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | 1993 |
Hazard Statements: | H225-H315-H319-H335 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In diethyl ether 1.) -100 deg C, 10 min 2.) -100 deg C to 0 deg C; | ||
Stage #1: 3-bromo-1-trifluoromethylbenzene With bis(tri-t-butylphosphine)palladium(0); oxygen In toluene at 20℃; for 0.0166667h; Schlenk technique; Stage #2: methyllithium In toluene at 20℃; for 0.0333333h; Schlenk technique; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; potassium fluoride; copper(l) iodide heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78 % Chromat. | With 1-methyl-pyrrolidin-2-one; copper(l) iodide at 160℃; for 4h; | |
58 % Chromat. | With copper(l) iodide In various solvent(s) at 60℃; for 4h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88 % Chromat. | With copper(l) iodide In various solvent(s) at 60℃; for 4h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78 <unit not given> | With potassium fluoride; copper(l) iodide In N,N-dimethyl-formamide at 80℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 76.9℃; gas-phase; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 42 % Chromat. 2: 2 % Chromat. 3: 36 % Chromat. 4: 20 % Chromat. | With nitric acid at 0 - 5℃; for 0.25h; Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93.8% | With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 85℃; for 12h; | |
With N-Bromosuccinimide In tetrachloromethane | ||
With N-Bromosuccinimide In benzene at 80℃; Irradiation; |
With N-Bromosuccinimide | ||
With N-Bromosuccinimide at 36℃; Irradiation; neat (no solvent); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 6.0 % Chromat. 2: 19.5 % Chromat. | at 650℃; through quartz tube packed with platinum wire; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In <i>tert</i>-butyl alcohol Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With nickel In 1,2-dimethoxyethane for 6h; Ambient temperature; | |
1: 51% 2: 1% | With copper nickel; pyrographite In 1,2-dimethoxyethane at 85℃; for 20h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 2,2,2-trifluoroethanol; tetrabutylammonium perchlorate In N,N-dimethyl-formamide cyclic voltammetry; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 175℃; for 96h; | ||
for 120h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 150℃; for 50h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Reaktion mit Dimethylsulfat in siedendem Aether; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45 % Chromat. | With methyllithium In various solvent(s) at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | Stage #1: 1-methyl-3-trifluoromethyl-benzene With chlorosulfonic acid at -20 - 25℃; for 6h; Stage #2: <i>tert</i>-butylamine With triethylamine In dichloromethane at 0 - 20℃; for 8h; Stage #3: With chromium(VI) oxide; acetic anhydride; periodic acid In acetonitrile at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | In tetrahydrofuran at 20 - 25℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 18 % Chromat. 2: 2 % Chromat. | In tetrahydrofuran at 20 - 25℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With IrH3{κ3-P,O,P-[9,9-dimethyl-4,5-bis(diisopropylphosphino)xanthene] In cyclohexene at 110℃; for 18h; Inert atmosphere; Glovebox; | |
63 % Chromat. | With potassium hydrotris(3,5-dimethylpyrazolyl)borate at 200℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N-bromosuccinimide / benzene / 80 °C / Irradiation 2: KF.2H2O / cetyltriethylammonium bromide / H2O / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: NBS |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: NBS 3: KOC(CH3)3 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: NBS |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: NBS |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: NBS / AIBN / CCl4 2: 1) LDA / 1) THF, - 75 deg C, 2) overnight, r.t. 3: 27.3 percent / 1N HCl / CH2Cl2 / 1 h / 20 °C 4: 89.1 percent / 20percent HCl / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: NBS / AIBN / CCl4 2: 1) LDA / 1) THF, - 75 deg C, 2) overnight, r.t. 3: 27.3 percent / 1N HCl / CH2Cl2 / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: NBS / AIBN / CCl4 2: 1) LDA / 1) THF, - 75 deg C, 2) overnight, r.t. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: Na2CO3; H2O 2: hydrogen; carbon monoxide; benzene / 190 °C / weitere Reagensien: Octacarbonyldikobalt u. Kobalt(II)-carbonat |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-iodo-succinimide at 0 - 20℃; for 0.333333h; | 19.A To a cooled (0 °C) mixture of 3-methylbenzotrifluoride (35.7 g, 0.223 mol) and trifluoromethanesulfonic acid (44.7 g, 0.298 mol) was added N-iodosuccinimide (33.4 g, 0.149 mmol) in small portions over 20 min. The ice bath was removed and the reaction mixture was stirred at room temperature overnight. The reaction mixture was poured into ice water and extracted three times with DCM. The organic layers were combined and washed with 10 % Na2SO3 solution, then brine, dried over anhydrous MgS04, filtered, and concentrated to afford 40.1 g of crude product. This material was combined with the crude product obtained from a second batch prepared in exactly the same way (from 0.155 mol of N-iodosuccinimide, 37.4 g crude product) giving a total of 77.5 g crude material. The combined crude product was then distilled (-lmm Hg, 52-54 °C head temperature, 75 °C bath temperature) to give 62.8 g of product, which by HNMR contained 10-15% of a second isomer. H NMR (CDC13, 500 MHz) : S 7.95 (d, J = 8.0 Hz, 1H), 7.49 (s, 1H), 7.14 (dd, J = 8.0, 1.5 Hz, 1H), 2.51 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
9 Example 9 Example 9 3-Trifluoromethyltoluene was obtained at 240° C. from 3-trifluoromethyl-4-chloro-toluene at a conversion of 99.4% and a selectivity of 98.1%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen | 10 Example 10 Example 10 3-Trifluoromethyltoluene was obtained at 220° C. from 3-trifluoromethyl-4,6-dichlorotoluene using 10 mol of hydrogen per mole of educt at a conversion of 100% and a selectivity of 97.4%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26.6% | With nitric acid; sodium hydrogencarbonate In dichloromethane; water | III 2-Nitro-3-Methyl Benzotrifluoride EXAMPLE III 2-Nitro-3-Methyl Benzotrifluoride 2 gms of 3-methyl benzotrifluoride is dissolved in 5 mls of methylene chloride and added dropwise with stirring at -20° C. to -25° C. to 6 gms of 98% HNO3 dissolved in 10 ml methylene chloride. After addition, the reaction was allowed to finish by warming the mixture to 15° C. After treatment with ice and water followed by sodium bicarbonate wash, near quantitative yield was recovered. Isomer distribution was as follows: 44%; 29%; 26.6% as 2-, 6- and 4-nitro isomers. |
With nitric acid | I 2-Nitro-3-Methyl Benzotrifluoride EXAMPLE I 2-Nitro-3-Methyl Benzotrifluoride The nitration vessel is charged with 250 gms (3.97 moles) of 98% HNO3 and cooled to about -18° C. Then 100 gms (0.62 moles) of 3-methyl benzotrifluoride is added dropwise with stirring and the temperature is maintained within the range of about -16° C. to about -22° C. The addition of the benzotrifluoride takes about 2 hours and 15 minutes. After it has been added, stirring is continued for about another 15 minutes. The reaction mixture is poured into ice water and methylene chloride is added to phase separate the nitration products. The organic layer is washed with sodium carbonate solution. The solvent is then stripped on a rotary evaporator. Yield is 127.5 gms of oil comprising 43% 2-nitro isomer; 31% 4-nitro isomer, 24% 6-nitro isomer and about 1% of the 5-nitro isomer as determined by glc and 19 F NMR. | |
With nitric acid | IV 2-Nitro-3-Methyl Benzotrifluoride EXAMPLE IV 2-Nitro-3-Methyl Benzotrifluoride 6 gms of 90% nitric acid is cooled to -5° C. and 2 gms of 3-methyl benzotrifluoride was added dropwise with stirring. The two phase system was allowed to warm to 10° C. during addition. After stirring 2 hours, the reaction mixture was poured onto ice, extracted with methylene chloride and washed with dilute aqueous sodium bicarbonate. After vacuum removal of solvent on a rotary evaporator, near quantitative oil was obtained which had isomer distribution: 44.2%; 31.1%; 24.5% as 2-, 6- and 4-nitro isomers, respectively. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
13% | With sulfuric acid; nitric acid at 0 - 20℃; for 0.5h; | 53 To a mixture of HNO3 (98%, 30 mL) and H2SO4 (98%, 30 mL) was added dropwise 1-methyl-3-trifluoromethyl-benzene (10 g, 63 mmol) at 0° C. After addition, the mixture was stirred at rt for 30 min and was then poured into ice-water. The precipitate was filtered and washed with water to give 1-methyl-2,4-dinitro-5-trifluoromethyl-benzene (2.0 g, 13%). |
13% | With sulfuric acid; nitric acid | 53 1-Methyl-2,4-dinitro-5-(trifluoromethyl)benzene 1-Methyl-2,4-dinitro-5-(trifluoromethyl)benzene To a mixture of HNO3 (98%, 30 mL) and H2SO4 (98%, 30 mL) was added dropwise 1-methyl-3-trifluoromethyl-benzene (10 g, 63 mmol) at 0° C. After addition, the mixture was stirred at rt for 30 min and was then poured into ice-water. The precipitate was filtered and washed with water to give 1-methyl-2,4-dinitro-5-trifluoromethyl-benzene (2.0 g, 13%). |
13% | With sulfuric acid; nitric acid at 0 - 20℃; for 0.5h; | 53 5-(Trifluoromethyl)-1H-indol-6-amine To a mixture of HNO3 (98%, 30 mL) and H2SO4 (98%, 30 mL) was added dropwise 1-methyl-3-trifluoromethyl-benzene (10 g, 63 mmol) at 0° C. After addition, the mixture was stirred at rt for 30 min and was then poured into ice-water. The precipitate was filtered and washed with water to give 1-methyl-2,4-dinitro-5-trifluoromethyl-benzene (2.0 g, 13%). (E)-2-(2,4-Dinitro-5-(trifluoromethyl)phenyl)-N,N-dimethylethenamine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With copper(l) iodide; 1,10-Phenanthroline In dimethyl sulfoxide at 60℃; for 16h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2% | B-22; 5-Trifluoromethyl-1H-indol-6-ylamine B-22; 5-Trifluoromethyl-1H-indol-6-ylamine 5-Trifluoromethyl-1H-indol-6-ylamine (B-22) was synthesized following the general scheme above starting from 1-methyl-3-trifluoromethyl-benzene. Overall yield (2%). 1H NMR (DMSO-d6) 10.79 (br s, 1H), 7.55 (s, 1H), 7.12 (s, 1H), 6.78 (s, 1H), 6.27 (s, 1H), 4.92 (s, 2H); ESI-MS 200.8 m/z (MH+). | |
Multi-step reaction with 3 steps 1: sulfuric acid; nitric acid / 0.5 h / 0 - 20 °C 2: N,N-dimethyl-formamide / 0.5 h / 100 °C 3: hydrogen / ethanol / 5 h / 20 °C / 760.05 Torr | ||
Multi-step reaction with 3 steps 1: sulfuric acid; nitric acid 2: 2,4-dichlorophenoxyacetic acid dimethylamine / N,N-dimethyl-formamide 3: ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sulfuric acid; nitric acid 2: 2,4-dichlorophenoxyacetic acid dimethylamine / N,N-dimethyl-formamide | ||
Multi-step reaction with 2 steps 1: sulfuric acid; nitric acid / 0.5 h / 0 - 20 °C 2: N,N-dimethyl-formamide / 0.5 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95 %Spectr. | With 1-fluoro-2,4,6-trimethylpyridinium trifluoromethanesulfonate In nitrobenzene-d5 at 80℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64 %Spectr. | With 1-fluoro-2,4,6-trimethylpyridinium trifluoromethanesulfonate In nitrobenzene-d5 at 80℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88 %Spectr. | With oxygen; triethylamine tris(hydrogen fluoride) In N,N-dimethyl-formamide at 25℃; for 3.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; hexabromobenzene; 2-chloro-1,4-dimethyl-benzene; copper diacetate; cesium pivalate; Trimethylacetic acid at 140℃; for 21h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98 %Spectr. | Stage #1: (trifluoromethyl)trimethylsilane With copper(I) thiocyanate; caesium carbonate In acetonitrile at 20℃; for 0.166667h; Inert atmosphere; Stage #2: 3-methylbenzenediazonium tetrafluoroborate In acetonitrile at 20℃; for 16h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: sodium nitrite / water / 0 °C / Inert atmosphere 2.1: copper(I) thiocyanate; caesium carbonate / acetonitrile / 0.17 h / 20 °C / Inert atmosphere 2.2: 16 h / 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99 %Spectr. | With triethylamine tris(hydrogen fluoride) In N,N-dimethyl-formamide at 23 - 50℃; for 48h; Glovebox; Sealed tube; | |
In N,N-dimethyl-formamide Glovebox; Inert atmosphere; chemoselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51 %Spectr. | With tert.-butylhydroperoxide; copper(l) chloride In methanol; dichloromethane; water at 0 - 23℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84 %Spectr. | Stage #1: 1-amino-3-methylbenzene With tert.-butylnitrite; toluene-4-sulfonic acid In acetonitrile at 20℃; for 0.5h; Inert atmosphere; Stage #2: (trifluoromethyl)trimethylsilane With copper(I) thiocyanate; caesium carbonate In acetonitrile at 20℃; for 0.202833h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 72% 2: 12% | With sulfuric acid; guanidine nitrate at -10 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With di-tert-butyl peroxide; tetra-(n-butyl)ammonium iodide; caesium carbonate at 120℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62 %Spectr. | With copper In N,N-dimethyl-formamide at 20℃; for 3h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61 %Spectr. | With tetrakis(actonitrile)copper(I) hexafluorophosphate; 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 100℃; for 5h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 12 h / 85 °C 2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 75 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 12 h / 85 °C 2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 75 °C 3: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); CyJohnPhos / toluene / 16 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 12 h / 85 °C 2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 75 °C 3: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); CyJohnPhos / toluene / 16 h / 100 °C 4: hydrogenchloride / ethyl acetate / 12 h / 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 12 h / 85 °C 2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 75 °C 3: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); CyJohnPhos / toluene / 16 h / 100 °C 4: hydrogenchloride / ethyl acetate / 12 h / 25 °C 5: triethylamine / N,N-dimethyl-formamide / 0.5 h / 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With C39H59Br2CoN7Si2; sodium triethylborohydride; cyclohexene In tetrahydrofuran at 100℃; for 24h; Inert atmosphere; Schlenk technique; Glovebox; regioselective reaction; | |
With (1,5-cyclooctadiene)(methoxy)iridium(l) dimer; 4,4'-di-tert-butyl-2,2'-bipyridine In tetrahydrofuran at 80℃; for 24h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | Stage #1: 1-amino-3-methylbenzene With hydrogenchloride; sodium nitrite In water at 0 - 20℃; for 0.333333h; Stage #2: Langlois reagent With tert.-butylhydroperoxide; sodium hydrogencarbonate; copper(l) chloride In water; acetonitrile at 20℃; for 20h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | With potassium carbonate; copper(l) chloride at 60℃; for 48h; Inert atmosphere; | General procedures of trifluoromethylation General procedure: Under a nitrogen atmosphere, a mixture of iodoarene 1a (0.10 mmol), 5a (0.20 mmol, 2.0 equiv), copper(I) chloride (0.30 mmol, 3.0 equiv), and potassium carbonate (0.40 mmol, 4.0 equiv) in propionitrile (1.0 mL) was stirred at 60 °C for 2 d, and the reaction was monitored by TLC. After completion of the reaction, supernatant of the reaction mixture was purified by preparative TLC to give trifluorotoluene 2a (88%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With tetrakis(actonitrile)copper(I) hexafluorophosphate; di-tert-butyl peroxide at 130℃; for 8h; | 17 Example 17: Synthesis of 4-(3-trifluoromethylphenethyl)-1-(8-quinolinyl)propiolactam N-(8-quinolinyl)-3-butenamide 1q (0.042 g, 0.2 mmol) was weighed, and Cu(CH3CN)4PF6 (0.008 g, 0.02 mmol) was dissolvedin 1 mL of m-trifluoromethyltoluene, and DTBP (0.088 g, 0.6 mmol) was added. The mixture was heated to 130 ° C and the reaction was followed by TLC until the reaction was completely completed. After the completion of the reaction, the crude product was purified by silica gel column chromatography (ethyl ether: ethyl acetate = 10:1) to afford compound 2q. The isolated yield was 64%. |
62% | With tetrakis(actonitrile)copper(I) hexafluorophosphate; di-tert-butyl peroxide at 130℃; for 8h; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (1,5-cyclooctadiene)(methoxy)iridium(l) dimer; 4,4'-di-tert-butyl-2,2'-bipyridine / tetrahydrofuran / 24 h / 80 °C / Inert atmosphere 2: copper diacetate; 1,10-Phenanthroline / N,N-dimethyl-formamide / 12 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.9% | With lithium hydroxide monohydrate In acetonitrile for 22h; UV-irradiation; | 11 Example 11: Acid-catalyzed photooxidation reaction of m-trifluoromethyl toluene In the 25mL colorless transparent grinding glass test tube with built-in magnetic stirrer, 1mmol N-butylpyridine sulfonate trifluoromethanesulfonate, 5mL water, 10mmol m of trifluoromethyltoluene, 3mL acetonitrile were added sequentially. The test tube mouth is equipped with a reflux condenser, and the reaction liquid is irradiated with a 50W light source with a wavelength of 350~370 nm for 22 hours. 85.3% m-trifluoromethylbenzoic acid was detected by liquid chromatography. Stop the reaction, spin distillation to remove acetonitrile under reduced pressure, extract (10mL×3) with ethyl acetate, merge organic layer, saturated sodium carbonate aqueous solution (5mL×2) fully washed, the aqueous layer was acidified with 10% hydrochloric acid to pH = 2 ~ 3, filtered, the resulting filter cake dried to give m-trifluoromethylbenzoic acid, white solid 1.44g, separation yield: 75.9%, liquid chromatography external standard analysis content of 98.0%. |
With 1-hydroxy-pyrrolidine-2,5-dione; oxygen; HNO3 at 100℃; for 30h; Autoclave; Green chemistry; | 8 Example 8 3-Trifluoromethyltoluene (5.00 g, 31.24 mmol), 30% by mass of dilute nitric acid 16.40 g (78 mmol) and catalyst N-hydroxysuccinimide (0.36 g, 3.13 mmol) were placed in a 100 mL autoclave Internally, the air in the kettle was replaced with 0.2 MPa of oxygen for 3 times.Filled with oxygen pressure to 1.0MPa, Turn on the stirring, heat up to 100°C, stir the reaction for 30 h to stop heating (the pressure is reduced during the reaction, timely add oxygen to 1.0 MPa), cool, suction filtration, the filter cake is rinsed with water to neutral, and dried to obtain a solid 5.54 g, the purity of the product is 85.59%, and the yield of the product is 79.86%. The solid product was analyzed by liquid chromatography-mass spectrometry which indicated that the product was 3-trifluoromethylbenzoic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With 3,7-di([1,1′-biphenyl]-4-yl)-10-(naphthalen-1-yl)-10H-phenoxazine; potassium formate; thiophenol In dimethyl sulfoxide at 100℃; for 24h; Inert atmosphere; Irradiation; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With IrH2(Bpin){κ3-P,O,P-[9,9-dimethyl-4,5-bis(diisopropylphosphino)xanthene]; cyclohexene at 110℃; for 18h; Inert atmosphere; Glovebox; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: di-tert-butyl peroxide; iron(III) chloride hexahydrate; oxygen / dimethyl sulfoxide / 120 °C 2: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; sodium acetate / 1,2-dichloro-ethane / 14 h / 60 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With di-tert-butyl peroxide; iron(III) chloride hexahydrate; oxygen In dimethyl sulfoxide at 120℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80 %Spectr. | With Dimethylphenylsilane In benzene-d6 at 60℃; for 15h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42 %Spectr. | at 60℃; for 24h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 120 h / 80 °C / Inert atmosphere; Sealed tube 2: Dimethylphenylsilane / benzene-d6 / 15 h / 60 °C / Inert atmosphere; Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With ytterbium(III) oxide; sodium hydrogencarbonate In neat (no solvent) at 20℃; for 1.5h; Milling; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With ytterbium(III) oxide; sodium hydrogencarbonate; silicon In neat (no solvent) at 20℃; for 1.5h; Milling; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: magnesium sulfate / dichloromethane / 20 °C / Glovebox; Schlenk technique; Inert atmosphere 2: caesium carbonate / acetonitrile / 24 h / 60 °C / Inert atmosphere; Darkness; Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With caesium carbonate In acetonitrile at 60℃; for 24h; Inert atmosphere; Darkness; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With 4-Methoxybenzenethiol; lithium formate In dimethyl sulfoxide at 20℃; for 24h; Irradiation; Inert atmosphere; chemoselective reaction; |
Tags: 401-79-6 synthesis path| 401-79-6 SDS| 401-79-6 COA| 401-79-6 purity| 401-79-6 application| 401-79-6 NMR| 401-79-6 COA| 401-79-6 structure
[ 13630-19-8 ]
1-Methyl-2-(trifluoromethyl)benzene
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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 |
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 |
Sorry,this product has been discontinued.
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