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CAS No. : | 7397-06-0 | MDL No. : | MFCD00038277 |
Formula : | C12H18 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QRPPSTNABSMSCS-UHFFFAOYSA-N |
M.W : | 162.27 | Pubchem ID : | 81881 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.64 |
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 : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.78 cm/s |
Log Po/w (iLOGP) : | 2.84 |
Log Po/w (XLOGP3) : | 4.94 |
Log Po/w (WLOGP) : | 3.6 |
Log Po/w (MLOGP) : | 5.05 |
Log Po/w (SILICOS-IT) : | 3.98 |
Consensus Log Po/w : | 4.08 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.26 |
Solubility : | 0.00887 mg/ml ; 0.0000547 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.68 |
Solubility : | 0.00341 mg/ml ; 0.000021 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.37 |
Solubility : | 0.00691 mg/ml ; 0.0000426 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
85% | With iron(III) chloride; at 0 - 20℃; | A modified version of the previously describedmethods is presented here 1,2. tert-Butyl chloride (54mL, 46 g, 0.497 mol) was gradually added over a period of 1 h to a vigorously stirred mixture of o-xylene (2) (50 mL, 44 g, 0.414 mol) and anhydrous ferric (III) chloride (15g, 92.5 mmol). The temperature during addition of tert-butyl chloride, and then further on for 5 h, was maintained at 0C. Then, it was allowed to react at room temperature overnight. After thattime reaction mixture was filtered to remove black solid residue followed bywashing solid residue with hexane. The hexane solution was subjected to a short column filled with silica gel, followed by washing the product off the column with hexane. An excess of o-xylene, tert-butylchloride and hexane were removed on a rotary evaporator under vacuum. Finally, the product was purified by vacuum distillation (90 C) to yield a colorless liquid(57g, 85%). Previously reported yields: 70% (Nightingale and Janes 1),63.6% (Contractor and Peters 2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | at 180℃;Autoclave; | Add in the autoclave4-tert-butyl ortho-xylene 162 g (1.0 mol) and mixed catalyst(Silver carbonate: copper acetylacetonate: manganese acetate: cobalt acetate: nickel acetate: ammonium molybdate: selenium dioxide = 0.8:1:1:1:1:1:1.5, molar ratio) 45 g,Heat to 180 C reaction,After the reaction was completed, a dichloromethane solvent was added, and the insoluble matter was filtered off by filtration.Dichloromethane was distilled off to obtain 165 g of 4-tert-butylphthalaldehyde, the yield was 87%, and the purity was 99.0%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With sulfuric acid; iodine; acetic acid; periodic acid; In water; at 60 - 65℃; for 6h; | See reference [36]. Compound 60 1 (25g; 154.2mmol), periodic acid (7.13g; 31.28mmol) and 62 iodine (15.69g; 61.82mmol) were added to a mixture of 63 glacial acetic acid (79mL), 64 concentrated sulphuric acid (2.8mL) and 13 water (14mL). The reaction mixture was stirred at 60-65C. The iodine was consumed after 6hours and a heavy oil collected at the bottom of the flask. Water (200mL) and 65 sodium thiosulfate (1g; 6.32mmol) were added to the reaction mixture. The 4 product was extracted with diethyl ether (3×80mL), and the ethereal solution was washed with water (3×100mL). Ether was removed on a rotary evaporator. The crude product was finally purified by distillation under reduced pressure (92C, 10-2mbar). Everything that distilled off before the main fraction was discarded. The main fraction was collected and identified as product. Yield: 36g (81%), colourless oily liquid. 1H NMR (300MHz, CDCl3) delta [ppm]: 1.28 (s, 9H, t-Bu), 2.35 (s, 3H, CH3), 2.38 (s, 3H, CH3) 7.13 (d, 1H, 4Jmeta 1.9Hz), 7.68 (d, 1H, 4Jmeta 2.0Hz). 13C NMR (75MHz, CDCl3) delta [ppm]: 22.39 (CH3), 24.85 (CH3), 31.40 (t-Bu), 34.24 (t-Bu), 102.97, 127.38, 134.27, 136.57, 136.99, 150.61. GC-MS (electron impact): m/z 288 [M]+, 273 [M-CH3]+. FT-IR (film): nu=3020, 2964, 2907, 2866, 1598, 1543, 1478, 1465, 1442, 1395, 1362, 1276, 1250, 1222, 1202, 1161, 999, 922, 869, 817, 785, 705, 686, 614cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33% | Compound 2Synthesis of 1, 2-bis (di-tert-butylphosphinomethyl) -4-tert- butyl-benzeneThe 4-tert-butyl-o-xylene (4.55g, 28.1mmol) (Aldrich) was diluted with heptane (100ml) and to this was added NaOBut (8.1g, 84.3mmol), TMEDA (12.6ml, 84.3mmol) and Bu11Li (2.5M in hexanes, 33.7ml, 84.3mmol) . The butyl lithium was added dropwise and gave an immediate colour change from colourless to yellow to orange to dark red. The solution was then heated to 65C for three hours. This gave a brown / orange suspension. The suspension was cooled to room temperature and the supernatant liquid removed by cannula the brown precipitate residue was then washed with pentane (100ml. The pentane washings were then removed by cannula. The solid residue was then suspended in pentane (100ml) and then cooled in a cold water bath. But2PCl (7.5ml, 39.3mmol) was then added dropwise to the suspension. The resultant suspension was then stirred for three hours and stood overnight. Water (100ml) was degassed with nitrogen gas for 30 minutes and then added to the suspension. This gave a biphasic solution. The upper (organic phase) was diluted with pentane (100ml) and the organic phase <n="75"/>removed by cannula into a clean schlenk flask. The pentane extract was then dried over sodium sulphate and transferred into a clean schlenk flask by cannula. The solvent was then removed under vacuum to give orange oil. To this was added methanol (100ml) which give a biphasic solution. This was then heated to reflux (700C) which gave a pale yellow solution and some colourless insoluble material. The solution was then cooled to room temperature and filtered into a clean schlenk flask. The solution was then placed in the freezer at -200C overnight. This gave the deposition of an off-white solid. The remaining methanol solution was then removed by cannula and the solid dried under vacuum. The solid was isolated in the glovebox. Yield = 4.2Og, 33%. 95% pure. 31P I1H) NMR (CDCl3, 161.9MHz, delta); 27.1 (s), 26.3 (s) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48%; 7%; 10% | With sulfuric acid; nitric acid; at -30 - 20℃; | The procedure described in the present work is amodified version of the synthesis reported in a previous communication 3.A mixture of concentrated sulfuric acid (45 mL, 78.75 g) and 100 % fuming nitric acid (22.5 mL, 30.33 g) was added drop wise over a period of 1 h to 4-tert-butyl-o-xylene(3) (45 g, 277.31 mmol). Thetemperature was kept between -30 C and -20 C during addition of nitrating mixture with vigorous mechanical stirring (exothermic reaction ).After being stirred at this temperature for 4 hours more, the reaction mixturewas allowed to react at room temperature for 0.5 hour. The mixture was poured on crushed ice, a saturated water solution of sodium carbonate was added toneutralize the acid and diethyl ether was added to the mixture. The ether layerwas separated and washed several times with water. The solvent was evaporated. Aglass chromatography column was filled with silica gel (5 cm x 20 cm) andhexane as the solvent medium. The crude material was dissolved in a smallvolume of hexane and applied to the silica gel filled column. The elute wascollected in small fractions. The progress of separation was monitored by TLC(silica gel, acetone/hexane 1:9). The first eluted fraction was identified as mono-nitroderivative 4a. In case it contains impurities it can berechromatographed. After removal of the solvent 27.86 g of colorlessliquid, was obtained (yield 48%). |
Tags: 7397-06-0 synthesis path| 7397-06-0 SDS| 7397-06-0 COA| 7397-06-0 purity| 7397-06-0 application| 7397-06-0 NMR| 7397-06-0 COA| 7397-06-0 structure
[ 1074-92-6 ]
1-(tert-Butyl)-2-methylbenzene
Similarity: 0.95
[ 1742-14-9 ]
4,4'-(Ethane-1,1-diyl)bis(1,2-dimethylbenzene)
Similarity: 0.90
[ 98-19-1 ]
1-(tert-Butyl)-3,5-dimethylbenzene
Similarity: 0.90
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