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Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
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* Storage: {[proInfo.prStorage]}
CAS No. : | 611-14-3 | MDL No. : | MFCD00009257 |
Formula : | C9H12 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HYFLWBNQFMXCPA-UHFFFAOYSA-N |
M.W : | 120.19 | Pubchem ID : | 11903 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.18 |
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) : | -4.53 cm/s |
Log Po/w (iLOGP) : | 2.24 |
Log Po/w (XLOGP3) : | 3.53 |
Log Po/w (WLOGP) : | 2.56 |
Log Po/w (MLOGP) : | 4.17 |
Log Po/w (SILICOS-IT) : | 3.13 |
Consensus Log Po/w : | 3.13 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.24 |
Solubility : | 0.0697 mg/ml ; 0.00058 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.21 |
Solubility : | 0.0734 mg/ml ; 0.000611 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.53 |
Solubility : | 0.0357 mg/ml ; 0.000297 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P301+P310-P331 | UN#: | 3295 |
Hazard Statements: | H225-H304 | Packing Group: | Ⅱ |
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 |
---|---|---|
67%Spectr. | With triethylsilane; fluorotris(pentafluorophenyl)phosphonium tetrakis(pentafluorophenyl)borate; para-thiocresol; at 25℃; for 1h; | General procedure: To a solution of silane(1.0 Eq), RH (R = Ar2N, ArS, ArO, ArCO2) (1.0 Eq) and olefin (1.0-1.2 Eq) wasadded the [(C6F5)3PF][B(C6F5)4] (1.5 mol%) in C6D5Br or CD2Cl2 (0.5 M) at 25 C. The reaction was monitored by NMR or TLC until completion. Yieldwas determined by 1H-NMR spectroscopy. For isolated yields, the reactionwas quenched with a diluted solution of NaHCO3 and the mixture wasextracted with CH2Cl2. The organic solution was dried over MgSO4, filtered,and evaporated. The crude was diluted with hexane and filtered over silica gel; products were eluted with hexane and Et2O for dibutyl 2-methylenesuccinate. The quality of the catalyst is again essential for the successful completion of the reaction |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
203 g | With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 2h;Reflux; | A stirred mixture of 1-ethyl-2-methylbenzene (commercial, 50 g, 416 mmol), N25 bromosuccinimide (155 g, 874 mmol) and benzoyl peroxide (6.72 g, 20.80 mmol) in carbon tetrachloride Ci .25 L) was heated to reflux. After 2 h, the reaction mixture was allowed to warm to rt, then poured onto an aqueous saturated solution of Na2CO3 (1 L). The organic layer was successively washed with an aqueous saturated solution of Na2003 (0.5 L), brine (0.5 L) and dried over Na2SO4, filtered and concentrated under vacuum to obtain 203 g of 1-(1-bromoethyl)-2-(bromomethyl)benzene a20 as a yellow oil which was used in next step without any further purification.GO-MS (El-positive): 199/201 [M-Br]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphorus-silicon modified catalyst; at 360℃; under 3750.38 Torr; for 4h; | The catalyst sample was charged into a fixed bed reactor,The loading was 6.5g. The reaction was carried out using toluene (> 99%) and polymerization grade ethyl as raw materials,Ethylene flow rate of 13.4 g / h,The toluene flow rate was 176. Og / h.The molar ratio of toluene to ethylene was 4.0,The total material airspeed is 29.2 hours 4,The reaction temperature is 360 C,The pressure is 0.5MPa.The results of the reaction conversion and the selectivity of the various products are shown in Table 1,Among them, the selectivity of the three ethyltoluene products has a wide distribution range,Can meet the different requirements of different business users and selectivity. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen; In toluene; at 150℃; under 3620.13 Torr;Gas phase;Conversion of starting material; | The column containing the dried adsorbent was placed in a heated enclosure at 150 C. and maintained at a pressure of 70 psig using back pressure regulators. Liquid phase toluene desorbent was directed into the columns at measured rates. A liquid phase 2 mL pulse of a feed containing equal parts normal nonane, ethylbenzene, para-xylene, meta-xylene, ortho-xylene, para-methylethylbenzene, meta-methylethylbenzene, ortho-methylethylbenzene, 1,2,3-trimethylbenzene, 1,2,4-trimethylbenzene and 1,3,5-trimethylbenzene was introduced and the desorbent flow was resumed. While in the column, the C8 alkylaromatic hydrocarbons and C9 alkylaromatic hydrocarbons were maintained in the liquid phase. The effluent of the system was analyzed by gas chromatography to obtain the composition of the effluent. FIG. 3shows the concentration profiles of the effluent beginning with the background level of toluene desorbent. The concentrations of each individual species in a class were summed and the sum of the concentrations plotted. A region of effluent enriched in C8 alkylaromatic hydrocarbons elutes prior to a region enriched in C9 alkylaromatic hydrocarbons demonstrating that separation of the C8 alkylaromatic hydrocarbons from the C9 alkylaromatic hydrocarbons is occurring. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55.0% | In 12H2 S; nitrogen; | EXAMPLE 18 Into a 3/8 inch I.D. stainless steel tubular reactor containing 20 cc of the catalyst of Example 11 was introduced ortho ethyltoluene in a stream of nitrogen gas, together with a separate stream of hydrogen sulfide. in the molar ratios 12H2 S:17.3N2:1 o-ethyltoluene. The reactor temperature was 700 C. and the contact time was 1.2 seconds. Conversion of the o-ethyltoluene was 85.0 percent, the yield of indene was 55.0 percent and the yield of 2-methylstyrene was 12.6 percent. |
49.4% | In 14H2 S; nitrogen; | EXAMPLE 20 Into a 3/8 inch I.D. stainless steel tubular reactor containing 20 cc of the catalyst of Example 1 was introduced ortho ethyltoluene in a stream of nitrogen gas, together with a separate stream of hydrogen-sulfide, in the molar ratios 14H2 S:15.7N2:1 o-ethyltoluene. The reactor temperature was 700 C. and the contact time was 1.1 seconds. Conversion of the o-ethyltoluene was 74.0 percent, the yield of indene was 49.4 percent and the yield of 2-methylstyrene was 10.4 percent. |
43.8% | In nitrogen; | EXAMPLE 22 Into a 3/8 inch I.D. stainless steel tubular reactor containing 20 cc of the catalyst of Example 1 was introduced ortho ethyltoluene in a stream of nitrogen gas, together with a separate stream of hydrogen sulfide, in the molar ratios 31.7H2 S:15.7N2:1 o-ethyltoluene. The reactor temperature was 700 C. and the contact time was 0.72 seconds. Conversion of the o-ethyltoluene was 67.8 percent, the yield of indene was 43.8 percent and the yield of 2-methylstyrene was 13.4 percent. |
40.5% | In 12H2 S; nitrogen; | EXAMPLE 16 Into a 3/8 inch I.D. stainless steel tubular reactor containing 20 cc of the catalyst of Example 3 was introduced ortho ethyltoluene in a stream of nitrogen gas, together with a separate stream of hydrogen sulfide, in the molar ratios 12H2 S:17.3N2:1 o-ethyltoluene. The reactor temperature was 700 C. and the contact time was 1.2 seconds. Conversion of the o-ethyltoluene was 64.2 percent, the yield of indene was 40.5 percent and the yield of 2-methylstyrene was 9.3 percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5.3% | EXAMPLE 26B Toluene and ethylene were reacted over the Ba-Modified ZSM-11 at 400 C. The feed WHSV for toluene was 7.0 and for ethylene was 0.5. Conversion of toluene was 5.3% and the yield of para-ethyltoluene in the ethyltoluene produced was 89.0%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; | COMPARATIVE EXAMPLE 1 In the same manner as in Example 1 but not using triethylamine, the reaction was carried out to give the following results: conversion of p-methylphenylacetic acid, 99.2%; yield of p-methylphenethyl alcohol, 74.3%; selectivity to p-methylphenethyl alcohol, 74.9%; yield of ethyltoluene, 10.2%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In 1,4-dioxane; | EXAMPLE 1 Into a 50 ml volume stainless steel made autoclave equipped with a magnetic stirrer and inserted with a glass tube, p-methylphenylacetic acid (0.6 g), dehydrated dioxane (10 ml), dirhenium heptoxide (60 mg) and triethylamine (4.3 mg) were charged, and the inner atmosphere was replaced by nitrogen gas. Hydrogen gas was pressurized therein up to 100 atm. The reaction was carried out at 162 C. for 5 hours while stirring. After cooling to room temperature, the reaction mixture was subjected to gas chromatographic analysis to give the following results: conversion of p-methylphenylacetic acid, 98.5%; yield of p-methylphenethyl alcohol, 92.4%; selectivity to p-methylphenethyl alcohol, 93.8%; yield of ethyltoluene, 0.5%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1H-imidazole; [bis(acetoxy)iodo]benzene; C84H72ClFeN4O12S4(4-)*4Na(1+); In methanol; water; for 1h;Inert atmosphere; | General procedure: Iron porphyrin complex 1 (1.6 mg, 1 mumol) and imidazole (0.68 mg, 10 mumol) was placed in a test tube under argon. Then, 0.8 ml of distilled methanol and 0.2 ml H2O were added, followed by ethylbenzene (106 mg, 1 mmol). PhI(OAc)2, (32 mg, 100 mumol) in 0.2 ml methanol was added over a period of 45 mn. After 1 h, the mixture was analysed by GC for oxidation yield, 46%, based on oxidant, and for epoxide enantiomeric excess, 75%. Polarimetric measurement of the oxidation product determined that (S)-(-)-1-phenylethanol was formed in excess. In addition to expected phenylethanol, acetophenone was also observed.The reaction and analysis of the other susbtrates in Table 1 were carried out in a manner identical with that used for ethylbenzene oxidation except for indane and tetrahydronaphtalene. In the latter case, enantiomeric excess was determined by chiral HPLC with a Chiralcel OB-H column: n-hexane/isopropanol=95/5; flow rate=0.5 ml min-1; wavelength=220 nm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen; at 350℃; under 760.051 Torr; | The PVP-stabilized catalysts were calcined at 200C in static air, followed by in situ reduction at 375Cin a flow of hydrogen (80 mL/min). The catalytic indan ring opening was carried out at an internal temperature of 350C and 1 atm pressure. Indan ((4.7 ± 0.6) × 10-6mol/min flow rate) was fed into the catalytic system by bubbling 120 mL/min hydrogen through indan at a constant temperature of 10C. The gas outlet from the reactor was analyzed online using a Varian 430 gas chromatograph equipped with FID. As reported previously [20], |
Tags: 611-14-3 synthesis path| 611-14-3 SDS| 611-14-3 COA| 611-14-3 purity| 611-14-3 application| 611-14-3 NMR| 611-14-3 COA| 611-14-3 structure
[ 1680-51-9 ]
6-Methyl-1,2,3,4-tetrahydronaphthalene
Similarity: 0.94
[ 824-22-6 ]
4-Methyl-2,3-dihydro-1H-indene
Similarity: 0.94
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P265 | Wash skin thouroughly after handling. |
P270 | Do not eat, drink or smoke when using this product. |
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P273 | Avoid release to the environment. |
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H202 | Explosive; severe projection hazard |
H203 | Explosive; fire, blast or projection hazard |
H204 | Fire or projection hazard |
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H221 | Flammable gas |
H222 | Extremely flammable aerosol |
H223 | Flammable aerosol |
H224 | Extremely flammable liquid and vapour |
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H228 | Flammable solid |
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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 |
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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 |
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H272 | May intensify fire; oxidizer |
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Health hazards | |
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H301 | Toxic if swallowed |
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H303 | May be harmful if swallowed |
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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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