1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenzene
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![1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenzene structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/2befe209c3d54de2bf9277e7189ab278.png "1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenzene")
1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenzene
structure -
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CAS No:
174063-87-7
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Formula:
C33H32O10
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Chemical Name:
1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenzene
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Synonyms:
1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-Methylbenzene 4-(3-Acryloyloxypropyloxy)-benzoesure -2-Methyl-1, 4-phenylester;2-Methyl-1,4-phenylene-bis[4[3(acryloyloxy)propyloxy]benzoate];4-(3-Acryloyloxypropyloxy)benzoic acid 2-methyl-1,4-phenylene ester;2-Methyl-1,4-phenylene bis(4-(3-(acryloyloxy)propoxy)benzoate);Benzoic acid, 4-[3-[(1-oxo-2-propenyl)oxy]propoxy]-,2-methyl-1,4-phenylene ester;4- (3-acryloyloxy-propoxy) benzoic acid 2-methyl-1,4-phenylene ester;1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenze;Benzoic acid, 4-[3-[(1-oxo-2-propen-1-yl)oxy]propoxy]-, 1,1'-(2-methyl-1,4-phenylene) ester
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CAS No:
1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenzene Basic Attributes
588.60118
588.199524
DTXSID20609877
Safety Information
P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P501
H317
|Warning|H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, and P501|Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenzene Use and Manufacturing
Stirrer, was added methanesulfonyl chloride 5.00 g (43.6 mmol) and tetrahydrofuran 10mL the reactor having a thermometer and two dropping device. Ice-cold while each by dropping a tetrahydrofuran solution 30mL of formula tetrahydrofuran solution 60mL and triethylamine 5.25g of (I-3-1) represented by the compound 12.9g (44.1 mmol) of (51.9 mmol) from device (equation (solution of the compound represented by I-3-1)) :( triethylamine solution) = 2: were added dropwise simultaneously with one of the drip rate.After stirring for 1 hour while cooling with ice, it was added 4-dimethylaminopyridine 2.64 g (21.6 mmol) and 2- (4-hydroxyphenyl) ethanol 2.69 g (19.4 mmol).With ice-cooling was added dropwise triethylamine 5.25g (51.9 mmol).After stirring for 7 hours, the solvent was distilled off and treated added for liquid separation dichloromethane and 5% hydrochloric acid.After the organic layer was washed with brine neutralization, and purified by column chromatography (silica gel) and reprecipitated (dichloromethane / methanol) to give the compound 12.2g of formula (I-3).82% yield, had a purity of 99.63%.General procedure: Synthesis of Liquid Crystal Composition Compound (IV-1) (54 g, 204 mmol) and Compound (V-29) (6.8 g, 17.7 mmol) were mixed with ethyl acetate (50 mL), THF (45 mL) and diisopropylethylamine (41.8 mL). The obtained solution was added dropwise to an ethyl acetate solution of methanesulfonyl chloride (25.5 g, 223 mmol), slowly under cooling on ice. The feed ratio by mole of Compound (IV-1) and Compound (V-1) was 92:8. Next, the mixture was stirred for one hour under cooling on ice, an ethyl acetate solution of Compound (III-1) (13.5 g, 109 mmol) was added dropwise under cooling on ice, N-methylimidazole (0.5 g) was further added, and thereto triethylamine (33.7 mL) was slowly added dropwise under cooling on ice. The mixture was then stirred for two hours while keeping the reaction temperature at 20 C., water (140 mL) was added for extraction into an organic layer, and the organic layer was washed with a 2% aqueous hydrochloric acid solution and a 10% brine in this order. A portion of the organic layer was sampled and subjected to HPLC analysis, and production ratio of Compound (I-1) and Compound (II-53) was estimated based on the ratio of peak areas. The production ratio by mole was found to be 88:12. The obtained result was listed in Table 2 below. Next, the organic layer was filtered under suction, methanol/water was added to the filtrate so as to allow crystal to deposit, and the resultant crystal was collected by filtration, to thereby obtain a liquid crystal composition containing Compound (I-1) and Compound (II-53) (yield=60 g). The obtained liquid crystal composition was sampled and subjected to HPLC analysis, and compositional ratio of Compound (I-1) and Compound (II-53) was estimated based on the ratio of peak areas. The compositional ratio by mass was found to be 87:113. The obtained result was listed in Table 2 below. The liquid crystal composition was found to show a nematic-Iso phase transition temperature of 140 C. Note that the production ratio and the compositional ratio of Compound (I-1) and Compound (II-53) were estimated using standard curves determined based on the ratio of peak areas in HPLC analyses, using standard samples of separately synthesized Compound (I-1) and Compound (II-53).
Computed Properties
Molecular Weight:588.6
XLogP3:6.7
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:20
Exact Mass:588.19954721
Monoisotopic Mass:588.19954721
Topological Polar Surface Area:124
Heavy Atom Count:43
Complexity:917
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenzene
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