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CAS No. : | 774-65-2 | MDL No. : | MFCD00048244 |
Formula : | C11H14O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LYDRKKWPKKEMNZ-UHFFFAOYSA-N |
M.W : | 178.23 | Pubchem ID : | 69886 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.18 |
TPSA : | 26.3 Ų |
GI absorption : | High |
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) : | -5.43 cm/s |
Log Po/w (iLOGP) : | 2.62 |
Log Po/w (XLOGP3) : | 2.76 |
Log Po/w (WLOGP) : | 2.64 |
Log Po/w (MLOGP) : | 2.84 |
Log Po/w (SILICOS-IT) : | 2.42 |
Consensus Log Po/w : | 2.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.83 |
Solubility : | 0.265 mg/ml ; 0.00149 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.97 |
Solubility : | 0.192 mg/ml ; 0.00108 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.29 |
Solubility : | 0.0906 mg/ml ; 0.000508 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.29 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P210-P280-P370+P378-P403+P235-P501 | UN#: | N/A |
Hazard Statements: | H227-H315 | Packing Group: | N/A |
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 |
---|---|---|
68.56 %Chromat. | at 20℃; for 5 h; | The transesterification reactions were set up in the same manner described in EXAMPLE 1. However, in place of tert-butyl acetate, an alternative tert-butyl compound was added to the starting material (Z-L-Asp). The tert-butyl compounds tested were in the form of solvents. Each reaction was run at room temperature for about 4.5 to 5 hours. At the end of the reaction time, each mixture was analyzed using the UPLC technique, as described in EXAMPLE 1. The results in TABLE II show that the transesterification reactions in the presence of certain tert-butyl compounds, namely, tert-butyl benzoate, tert-butyl methacrylate, tert butyl propionate, and tert-butyl bromoacetate, yielded significant amounts of Z-Asp(OtBu)2. In contrary, methyl-tert butyl ether (MTBE), and tert-butyl formate were not as effective for producing Z-Asp(OtBu)2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | In water; isopropyl alcohol; at 180℃; for 0.666667h;Flow reactor; | General procedure: A 20mL PFR was constructed by coiling 81.5m of 1.59mm OD (0.56mm ID) stainless steel tubing. The PFR was placed in a gas chromatography oven that was modified for use as a PFR thermostat. 2.07MPa back pressure was provided by an Equilibar backpressure regulator connected to a nitrogen cylinder. After depressurization, the product stream was collected in a glass pressure bottle under an atmosphere of nitrogen. The feed solution was pumped using an Isco 1000D high pressure syringe pump and the flow rate was not calibrated. 100.0 g of ester 3a (estimated at 92.7% w/w, 92.7g, 0.461mol) was dissolved in 1500 mL of 1:1 (v/v) 2-propanol : water and ~1000mL of this solution was charged to the syringe pump. The reactor was filled with 1:1 (v/v) 2-propanol:water solvent. The oven temperature was set to 160 C and when the temperature had stabilized, flow from the reagent pump was initiated at 0.847mL/min (V/Q=23.61min). During the start up phase, samples were collected from the stream immediately after the reactor prior to the back pressure regulator in order to characterize the transition curve using 1H NMR with an internal standard of 3,5-dimethylpyrazole. When the initial reagent charge to the syringe pump was exhausted, flow was paused while the pump was refilled with the remaining 3a solution; the flow was then restarted at the previous settings. When the pump had emptied a second time, flow was paused, and the pump was filled with 1000 mL of 1:1 (v/v) 2-propanol: water and restarted to push out and clean the reactor. The reactor push out was collected in the product bottle for 40min, before being switched to a waste collection bottle while the reactor was cleaned out. |
With [Ph3S][tBu2CarbCO2B(C6F5)3]; In dichloromethane-d2; for 0.5h;Inert atmosphere; UV-irradiation;Catalytic behavior; | General procedure: PhC(O)OtBu (5 wt % to solvent), PhLAG 5 (5 mmol/L), and Si(SiMe3)4 (internal standard; 1 mol % to PhC(O)OtBu) were mixed together in CD2CI2 in a quartz NMR tube under argon atmosphere. The mixture was left at room temperature and ambient light for one hour showing no reaction by NMR spectroscopy. After that thesample was exposed to 254 nm light for 30 mm. NMR analysis revealed 29% conversion of PhC(O)OtBu to PhC(O)OH and isobutene (Table 5, entry 3). Control experiments without PhLAG 5 (Table 5, entry 1) or in the presence of large excess (ca. 10 equivs) triethylamine (Table 5, entry 4) showed no reaction. Addition of 10mol % (to PhLAG 5) of NEt3 didn?t affect the reaction and 31 % conversion of ester toPhC(Q)OH and isobutene was observed by NMR spectroscopy (Table 5, entry 5).The reactivity of PhLAG 5 was compared to Ph3SCI and B(C6F5)3 (Table 5, entries 2and 6, respectively). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With hydrogen; sodium methylate;dichloro-bis-[2-(diphenylphosphino)ethylamine]ruthenium; In tetrahydrofuran; at 100℃; under 37503.8 Torr; for 2.5h;Product distribution / selectivity; | Several others esters (see Table 3) were hydrogenated under identical conditions as reported in Table 4 with RuCl2(L-I)2. The reaction conditions were identical to those reported above for methyl benzoate.Table 3: Structure and name of substrates used EPO <DP n="28"/>Table 4: Results obtained using the general conditions described above EPO <DP n="29"/>Conversion: (in %, analysed by GC after silylation) of ester to alcohol after 2h 30min. Reaction conditions: Substrate (20 mmol), H2 gas (50 bars), RuCl2(L-I)2 0.05 mol%, NaOMe 10 mol%, THF (14 mL) at 1000C during 2h 30min. J) Reaction run for 4h. EPO <DP n="30"/>2) Reaction run with KOMe (10 mol%) in THF during 5h at 1000C with H2 gas (30 bars). |
78% | With hydrogen; sodium methylate;trans, cis-[RuCl2(1-amino-2-diphenylphosphinoethane-N,P)2]; cis-RuCl2(Ph2P(CH2)2NH2)2; In tetrahydrofuran; at 100℃; under 37503.8 Torr; for 2.5h;Conversion of starting material; | Several others esters (see Table 3) were hydrogenated under identical conditions as reported in Table 4 with RuCl2(L-1)2. The reaction conditions were identical to those reported above for methyl benzoate. |
With sodium tetrahydroborate; [fac-8-(2-diphenylphosphinoethyl)amidotrihydroquinoline]RuH(PPh3)(CO); hydrogen; In tetrahydrofuran; at 120℃; under 38002.6 Torr; for 24h;Autoclave; Industrial scale; | General procedure: In a 100 mL glass jar,(1) 7 · 51 mg (0.01 mmol), NaBH 4 37.8 mg (1 mg)Ethyl benzoate 3.00 8 (20: 1: 3: 8 {= 2000: 20: 1)Solvent 50 11 ^, the reaction system into the 100 mL high pressure reactor, the replacement of hydrogen three times, into the hydrogen at 50 atm, the temperature is set to 120 C,Heating and stirring reaction time 12 hours,The reaction vessel was cooled in an ice bath to room temperature and vented. GC analysis of the reaction solution, the results shown in Table 2. In addition to the use of <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> instead of ethyl benzoate, the reaction time of 24 hours,The hydrogenation reduction was carried out in the same manner as in Example 2-1 |
100%Chromat. | With C46H43N7OPRu(1+)*BF4(1-); potassium tert-butylate; hydrogen; In 1,4-dioxane; at 100℃; under 37503.8 Torr; for 2h;Inert atmosphere; Autoclave; | General procedure: The catalyst (3,75 mumol), KOtBu (11 mg, 0.1 mmol for 20 mol%), Me3NO (if applicable, 1.9 mg) and the substrate (if solid; 0.5 mmol) were weighed in a 4 mL GC-vial with a septum screw-cap charged with a stirring bar under an N2 atmosphere. Subsequently, p-xylene (23.2 muL), the substrate (if liquid; 0.5 mmol) and THF (2 mL) were added. A needle was used to puncture the cap and a set of four vials was placed in a stainless steel autoclave (200 mL) under argon gas. The autoclave was flushed 2 times with 10 bar of H2 and then pressurized to the desired pressure (5 or 50 bar), after which it was placed in a preheated oil bath (140 C; built-in thermometer indicated 100 C as the internal temperature of the autoclave). After allowing the autoclaveto warm up (approximately 30 min.) the mixture was stirred for 2h after which the autoclave was cooled in an ice bath and the pressure was released. The conversions were determined by GC analysis as described in the general experimental details above. |
With cis-alpha-dichloro {N,N?-[1,2-phenylenebis(methylene)]bis[2-(diphenylphosphino)ethylamine]ruthenium(II); potassium tert-butylate; hydrogen; In tetrahydrofuran; at 100℃; under 37503.8 Torr; for 5h; | To a 100 mL stainless steel-made autoclave apparatus equipped with a glass-made inner tube and a magnetic stirring bar was charged cis-alpha-RuCl2(1B-1) (3.7 mg, 5.00 mumol, 0.1 mol %) obtained in Example 13 as a catalyst, and the inside of the apparatus was purged with nitrogen gas. Subsequently, dehydrated THF (5.0 mL), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (891 muL, 5.00 mmol, 1.0 equivalent) as a substrate, and a THF solution of KOt-Bu (concentration: 1.0 mol/L, 500 muL, 0.50 mmol, 0.1 equivalents) were charged into the apparatus successively. Furthermore, the inside of the apparatus was replaced by hydrogen gas and the hydrogen pressure was set to 5 MPa, followed by stirring with a magnetic stirrer at 100 C. for 5 hours to produce benzyl alcohol that is the title compound. Conversion: 100%, selectivity: 98.8% (according to GC analysis). GC Retention time (measurement condition 1): <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong>: 9.02 minutes, benzyl alcohol: 5.73 minutes. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium acetate; nitrosylchloride In tetrachloromethane at -10℃; for 0.25h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 80℃; for 20h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67 - 69% | The products listed in Table 3 below can be produced according to the preparation of ethyl 3-[bis(dimethylamino)phosphoryl]oxy}-2-iodobenzoate 44a, using the corresponding temperatures and reactions times as indicated in the table. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 0℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrachloromethane at 77℃; for 20h; other reaction time; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | With urea hydrogen peroxide adduct; p-toluenesulfonyl chloride; at 60℃; for 20h; | General procedure: A general experimental procedure for the esterification ofaldehydes is as follows: An aldehyde (1 mmol) was reacted with urea hydrogen peroxide (5 mmol) and p-toluenesulfonylchloride (1 mmol) in 3 mL of methanol at 60C for 6-8 h.After completion of the reaction, the solvent was removed invacuo and the residue was dissolved in ethyl acetate (20 ml),washed with saturated sodium bicarbonate solution (20 ml)and dried over anhydrous sodium sulfate. After removal ofsolvent, the crude product was purified by column chromatography(230-400 mesh silica gel, n-hexane/ethyl acetate =1/4). Purification of the product with silica gel flash columnchromatography with ethyl acetate: hexane (1:4) eluentyielded the pure methyl carboxylic ester. |
With dihydrogen peroxide; at 60℃; for 3h; | General procedure: The catalytic reactions were performed in a round-bottomed flask equipped with a magnetic stirring bar and a reflux condenser. The oxidative esterification was carried out as follows: catalyst (20 mg), aldehyde (1 mmol) and alcohol (5 mmol) were magnetically stirred in the reaction flask at 60 C. H2O2 (2 mmol) was progressively added to the reaction mixture using a syringe. The reactions were stopped after 3 h and the excess hydrogen peroxide was deactivated by the addition of aq. sodium bisulfite. The catalyst was separated from the reaction mixture by filtration. As a two-layer mixture was obtained (organic phase/water phase) after the reaction, the organic products were separated from the aqueous phase by ethyl acetate extractions. The combined organic layers were washed with brine and dried over anhydrous Na2SO4, and then analyzed by GC-MS. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With 1,8-diazabicyclo[5.4.0]undec-7-ene; at 20℃; under 7500750.0 Torr; for 2h;Solvolysis; | General procedure: 0.4 mmol of ester and 0.8 mmol of DBU were placed in a 2 ml PTFE ampoule, filled with methanol, closed, and transferred to a high-pressure vessel. The pressure was then slowly raised to 10 kbar at room temperature. After 2 h the chamber was decompressed. The reaction mixture was concentrated under reduced pressure and the residue was separated using flash column chromatography (SiO2; hexane/AcOEt in various proportions). All products were analyzed by NMR spectroscopy and the spectra were consistent with the structures of the desired products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With 1H-imidazole; tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide; In water; at 80℃; for 6h;Green chemistry; | General procedure: To a mixture of benzyl alcohol (108 mg, 1.0 mmol) and TBHP(180 mg, 2.0 mmol) in water (3 ml), the catalyst TBAI (73.8 mg,0.2 mmol), imidazole (136 mg, 2.0 mmol), and MeOH (2 ml)were added, and the mixture was stirred at 80 C for 8 h. Theprogress of the reaction was monitored by TLC. After completionof reaction, the reaction mixture was cooled to room temperature.Then MeOH was distilled out, and the organic productwas extracted with ethyl acetate (3 × 10 ml), repeatedly washedwith distilled water (4 × 5 ml) to remove the unreacted TBHP,dried with anhydrous sodium sulfate, and the solvent was evaporatedunder reduced pressure to afford methyl benzoate (112mg, yield 82%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With palladium diacetate; triphenylphosphine; In 1,4-dioxane; at 100℃; for 15h;Green chemistry; | 1) 3 ml of dioxane was placed in a dry reactor and phenylboronic acid (73.2 mg, 0.6 mmol) and di-tert-butyl dicarbonate (261.6 mg, 1.2 mmol) were added to a stirred solution of dioxane,palladium acetate (6.7 mg, 0.03 mmol) was added, triphenylphosphine (23.5 mg, 0.09 mmol), to obtain a mixture A; 2) The mixture A obtained in the step 1) was heated to 100 C under the condition of oil bath, reacted for 15 hours and then cooled to room temperature to obtain the mixture B; 3) The mixture B obtained in step 2) was diluted with ethyl acetate, then filtered through celite and washed with ethyl acetate. The filtrate was collected, concentrated and dried to give the crude product; the resulting crude product was recrystallized from ethyl acetate / petroleum ether = 1: 10 as a developing solvent, to give 71 mg of the aimed product in a yield of 66% . The target product obtained in this example was subjected to nuclear magnetic characterization, and the results were as follows 1H NMR (400MHz, CDCl 3, ppm): delta8.00 (m, 2H), 7.51 (t, J = 7.4Hz, 1H), 7.40 (t, J = 7.4 Hz, 2H), 1.60 (s, 9H). 13C NMR (100MHz, CDCl 3, ppm): delta165.7 (s), 132.4 (s), 132.0 (s), 129.4 (S), 128.1 (s), 80.9 (s), 28.1 (s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With C35H20F34NO3(1-)*Pd(2+)*Cl(1-); N-ethyl-N,N-diisopropylamine; In neat (no solvent); at 130℃; for 0.333333h;Microwave irradiation; | General procedure: A mixture of the aryl halide (1.0 mmol), alcohol (5.0 equiv), Mo(CO)6 (0.5 equiv), DIPEA (1.5 equiv) and palladacycle 1 (1 mol % Pd) was heated in a pressure tube at 130 C under microwave irradiation. The reaction was monitored by TLC. When the reaction has completed, the reaction mixture was cooled to room temperature and the alcohol was removed. The crude mixture was subjected to F-SPE to remove palladacycle 1 (see general procedure for the recycling of palladacycle 1) and the solution of crude product was concentrated, diluted with EtOAc (20 mL) and washed successively with 2 M HCl (210 mL) and water (10 mL). The organic layer was driedover anhydrous MgSO4, filtered and concentrated to give pure 6. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4% | With zirconocene dichloride; In toluene; at 110℃; for 20h; | General procedure: Carboxylic ester (5.0 mmol), amine (6.5 mmol), and Cp2ZrCl2 (146.7 mg, 0.5 mmol) were suspended in 1.2 mL of anhydrous toluene. The reaction was stirred at 110C for 4-20 h. The solvent was then removed under reduced pressure. The crude product was purified on a Biotage Isolera One using a Biotage SNAP Ultra cartridge (12 g or 25 g, 10-60% EtOAc in n-heptane) to isolate the desired amide. |
With methylaluminoxane; In toluene; at 110℃; for 0.25h;Inert atmosphere; Microwave irradiation; | A mixture of ester (1 mmol) and amine (2 mmol)was placed in a MW vial under an argon atmosphere. A 10%solution of MAO in toluene (2 mL, 3 mmol) was then added, andthe mixture was irradiated and stirred for 15 min at 110 C. Thesolution was then cooled to r.t. and diluted with MTBE. Theproducts were isolated in the same manner as in method A. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydroxylamine; 1,8-diazabicyclo[5.4.0]undec-7-ene In methanol; water at 20℃; for 5h; | Typical procedure General procedure: To a stirred solution of the methyl ester (1 equiv) in MeOH (4 volumes), was added DBU (3 equiv) and 50% v/v aqueous solution NH2OH(aq) (10 equiv) at 0° C to room temperature. The reaction mixture was stirredfor 20 min to 48 h (depending on the steric hindrance around the ester) and then purified directly by mass-triggered preparative LCMS Waters X-Terrareverse-phase column (C-18, 5 l silica, 19 mm diameter, 100 mm length, flowrate of 40 ml/min) and decreasingly polar mixtures of water (containing 0.1%formic acid) and acetonitrile as eluent. The fractions containing the desired compound were evaporated to dryness to afford the final compounds usuallyas a crystalline solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With phosphorus trichloride; In acetonitrile; at 80℃; for 3h;Schlenk technique; | General procedure: Typical procedure for the reaction of tert-butyl esters with PCl3 (yield based on three parallel reactions): under air, the esters (1.3 mmol) and PCl3 (1.3 mmol) were added to a 25-mL dried Schlenk tube, followed by CH3CN(2.0 mL). The sealed tube was heated at 80 C for 3 h. After the reaction mixture had been cooled to room temperature,evaporation of the solvent under vacuum and distillation ofthe residue under reduced pressure gave the analytically pure acid chloride.Note that the yields listed below are based on three parallel reactions and each reaction was performed on 1.3 mm olscale. The mass of the product is the total mass for three parallel reactions. Benzoyl chloride (2a): Colorless oil, yield 96%(3.74 mmol, 526 mg); 1H NMR (500 MHz, CDCl3): delta 8.15(d, J = 7.5 Hz, 2H), 7.73-7.70 (m, 1H), 7.56-7.53 (m, 2H);13C NMR (125.76 MHz, CDCl3): delta 168.5, 135.4, 133.2,131.5, 129.0. GC-MS (EI, 70 eV): m/z = 140 (M+).29 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With iron(III) oxide; nitric acid; In dimethyl sulfoxide; at 50℃; | In a reaction tube equipped with 30 mol% Fe2O3 catalyst,0.2 mmol of benzamide was added,20 mol% nitric acid,2 ml solvent DMS0,0.2 mmol of t-butanol,Reaction at 50 C,After completion of the reaction, the mixture is washed with water or a saturated salt solution,Then extracted with chloroform,dry,The solvent was removed by distillation under reduced pressure,The crude product was separated by column chromatography,That target product:Yield 55% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | With 1,1'-(hexane-1,6-diyl)bis(1,8-diazabicyclo[5.4.0]undec-7-enium) dichlorine; In ethanol; water; at 70℃; for 2h;Green chemistry; | General procedure: Carboxylic acids (1.00 mmol), primary chloroalkanes(1.20mmol) and IL-1 (0.30mmol) were added respectivelyinto a two necked flask equipped with 6mL 50%aqueous ethanol solution under stirring, then raised the systemtemperature to 70C for a needed time in water bath.The progress of the reaction was monitored using thin layer chromatography (TLC). When the reaction was over, thereactor was cooled down to room temperature. The mixturewas diluted with water (10mL) and extracted with ethylacetate (3 × 5mL), the extract was dried over anhydrousNa2SO4,filtered, and concentrated in a rotary evaporatorto collect target product. Meanwhile, the reborn catalystcould be applied in the next cycle was after removing thesolvent and dried at 80C under vacuum for 6h. All theesterification products were further purified by column |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With boron trifluoride diethyl etherate; In toluene; at 20.0℃; for 0.5h; | General procedure: Carboxylic acid (0.2 g, 1.64 mmol), tert-butoxypyridine (0.33 g, 2.21 mmol) and boron trifluoride diethyl etherate (0.31 g, 2.21 mmol) in dry PhCH3 (2 mL) were added to a 20-ml vial. The reaction mixture was then allowed to stir at room temperature for 30 min before quenching with anhydrous NaHCO3. The reaction mixture was diluted with ethyl acetate (30 mL), then washed with water (20 mL), followed by brine (20 mL). The organic layer was dried over anhydrous sodium sulfate and carefully concentrated under reduced pressure. The resulting residue was then purified by flash column chromatography on silica gel with 0:4 to 1:4 dichloromethane/hexane as eluent to yield the desired product 5a as a colorless oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With sodium t-butanolate In toluene at 100℃; for 1h; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With zinc perchlorate; In neat (no solvent); at 50℃; for 1h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With zinc perchlorate; In neat (no solvent); at 50℃; for 1h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With zinc perchlorate; In neat (no solvent); at 50℃; for 1h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With zinc perchlorate; In neat (no solvent); at 50℃; for 1h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With zinc perchlorate; In neat (no solvent); at 50℃; for 1h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With zinc perchlorate; In neat (no solvent); at 50℃; for 1h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With zinc perchlorate; In neat (no solvent); at 50℃; for 1h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With zinc perchlorate; In neat (no solvent); at 50℃; for 1h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), tert-butyl benzoate (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), tert-butyl benzoate (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; | General procedure: A mixture of nitrile (5 mmol), <strong>[774-65-2]ter<strong>[774-65-2]t-butyl benzoate</strong></strong> (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | Take a 500 ml double neck round bottom bottle and put it into a stirrer and connect it to the reflux tube. After drying, it is filled with nitrogen.14.901 g of P01 (0.050 mol, 1 eq) and 3.038 g of magnesium flakes (0.126 mol, 2.5 eq), followed by the addition of 250 mL of anhydrous etherAnd stirring and mixing for 10 minutes, and then adding 0.10 mL of 1,2,-dibromoethane at room temperature and reacting for 30 minutes; adding 29.134 mLOver-tert-butyl benzoate (0.156 mol, 3 eq), finally heated to reflux and reacted for 24 hours; after it was warmed, it was saturated with 150 mL.The reaction was quenched with aqueous sodium bicarbonate, and then extracted with 150 mL of ethyl acetate.Drying into magnesium sulfate, filtration and spin-drying; the crude product was purified by hexane chromatography to yield 6.258 g of compound Q21-3 (yield:44%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 70% 2: 68% | In neat (no solvent) at 20℃; for 2h; | General procedure for aroylation of alcohols 2a-i bygrinding with N-aroylbenzotriazoles (1a-d): General procedure: A mixture of N-aroylbenzotriazole 1 (1.0 mmol) and the corresponding alcohol 2 (2.0 mmol) was ground together in a mortar using pestle for the time described in Tables 1 and 2. Completion of the reaction was monitored by TLC in hexane:dichloromethane(1:1) solvent systems. The resulting mixture was purified by preparative thin layer chromatography (silica gel, elution with 50% dichloromethane/hexane) to provide desired ester 3 and benzotriazole (4). |
Tags: 774-65-2 synthesis path| 774-65-2 SDS| 774-65-2 COA| 774-65-2 purity| 774-65-2 application| 774-65-2 NMR| 774-65-2 COA| 774-65-2 structure
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. |
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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. |
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P243 | Take precautionary measures against static discharge. |
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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. |
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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 |
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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 |
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