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벤조산,4-[4-[(1-옥소-2-프로페닐)옥시]부톡시]-,2-메틸-1,4-페닐렌에스테르

2-Methylbenzene-1,4-diyl bis{4-[4-(acryloyloxy)butoxy]benzoate}

HCID 9917022
노트반응
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
132900-75-5
표준 SMILES
C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1
InChIKey
NLGINBDFXRCWQW-UHFFFAOYSA-N
분자식
C35H36O10
평균 분자량
616.7 g/mol
단동위원소 질량
616.23084734

이름 및 식별자

우선 이름
2-Methylbenzene-1,4-diyl bis{4-[4-(acryloyloxy)butoxy]benzoate}
IUPAC
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
현지명
벤조산,4-[4-[(1-옥소-2-프로페닐)옥시]부톡시]-,2-메틸-1,4-페닐렌에스테르
영어명
Benzoic acid, 4-[4-[(1-oxo-2-propenyl)oxy]butoxy]-, 2-Methyl-1,4-phenylene ester
분자식
C35H36O10
분자량
616.65

이름 및 동의어

DTXSID2010102302-methylbenzene-1,4-diyl bis{4-[4-(acryloyloxy)butoxy]benzoate}2-Methylbenzene-1,4-diyl bis(4-(4-(acryloyloxy)butoxy)benzoate)RefChem:475963DTXCID301436639700-238-1132900-75-52-Methyl-1,4-phenylene bis(4-(4-(acryloyloxy)butoxy)benzoate)Benzoic acid, 4-[4-[(1-oxo-2-propenyl)oxy]butoxy]-, 2-methyl-1,4-phenylene ester1,4-DI[4-(4-ACRYLOYLOXYBUTOXY)BENZOYLOXY]-2-METHYLBENZENE[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoateMFCD26143191
이름 더 보기
벤조산,4-[4-[(1-옥소-2-프로페닐)옥시]부톡시]-,2-메틸-1,4-페닐렌에스테르BYLC-22-Methyl-1,4-phenylene ester1,4-Bis(4-(4-acryloyloxybutoxy)benzoyloxy)-2-methylbenzeneBenzoic acid, 4-[4-[(1-oxo-2-propenyl)oxy]butoxy]-, 2-methyl...2-Methyl-1,4-phenylenediyl di(4-[4-[(1-oxo-2-propenyl)oxy]butoxy]benzoate)4-[4-[(1-Oxo-2-propenyl)oxy]butoxy]benzoic acid 2-methyl-1,4-phenylene ester

물성

구조 계산 물성

XLogP
7.4
극성 표면적
124 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
10
회전 가능 결합 수
22
무거운 원자 수
45
형식 전하
0
복잡도
948

실험 및 물리화학적 성질

Chemical ClassesLiquid Crystal (LCM) Monomers

물리화학적 성질

끓는 점
748.5 · 748.5±60.0 °C(Predicted)
밀도
1.195 · 1.195±0.06 g/cm3(Predicted)
증기압
0 · 0-0Pa at 20-50℃
저장 조건
2 · 2-8°C, stored under nitrogen
InChIKey
NLGINBDFXRCWQW-UHFFFAOYSA-N
SMILES
C1(OC(=O)C2=CC=C(OCCCCOC(=O)C=C)C=C2)=CC=C(OC(=O)C2=CC=C(OCCCCOC(=O)C=C)C=C2)C=C1C
LogP
5.1 at · 5.1 at 25℃ and pH7

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 3건

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationREACH registered substance: 2-methylbenzene-1,4-diyl bis{4-[4-(acryloyloxy)butoxy]benzoate} (EC: 700-238-1)
Hazard Classes and CategoriesAquatic Chronic 4 (100%)

안전 데이터

기존화학 물질
2012-3-5544

화학 및 산업

응용 분야

용도Benzoic acid, 4-[4-[(1-oxo-2-propenyl)oxy]butoxy]-, 2-Methyl-1,4-phenylene ester is used as an intermediate in organic synthesis.

제조 방법 · 1건

The preparation of Benzoic acid, 4-[4-[(1-oxo-2-propenyl)oxy]butoxy]-, 2-Methyl-1,4-phenylene ester is as follows:2-methylhydroquinone 3.0 g (24.2 mmol), 4-[3-(acryloyloxy)butoxy]benzoic acid 14.7 g (55.6 mmol), 4-dimethylaminopyridine (DMAP) 0.18 g (1.5 mmol) ) And 0.14 g (1.4 mmol) of 35% hydrochloric acid were added to 39 mL of tetrahydrofuran (THF) and stirred, and 7.0 g (55.6 mmol) of N,N-diisopropylcarbodiimide (DIC) was added dropwise to the solution. After completion of dropping, the mixture was stirred at 40° C. for 5 hours to obtain a reaction solution. The reaction solution was filtered to remove insoluble matter. A part of the solvent of the filtrate from which the insoluble matter was removed was distilled off to obtain 15 mL of a solution. 60 mL of methanol was added dropwise to 15 mL of the obtained solution to crystallize the polymerizable liquid crystal compound, and then the mixture was stirred under cooling. The obtained precipitate (crystal) is collected by filtration, and the collected precipitate (crystal) is dried to give 2-methyl-1,4-phenylene=bis{4-[3-(acryloyloxy)butoxy]. Benzoate} was obtained with a yield of 94% (14.0 g, 22.8 mmol). The purity of the obtained 2-methyl-1,4-phenylene=bis{4-[3-(acryloyloxy)butoxy]benzoate} was 97.8%. In addition, the content of N,N-diisopropylurea as a by-product contained in the finally obtained 2-methyl-1,4-phenylene bis{4-[3-(acryloyloxy)butoxy]benzoate} , 0.01% by mass relative to the yield, which was sufficiently reduced.

상·하류 제품 정보

상류 원료

메틸히드로퀴논

공급사40 곳

南京予善化工有限公司025-025-85281586 +86-18105181009 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)

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화합물 노트

불러오는 중…

이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
Benzoicacid,4-[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]-,1,1'-(2-methyl-1,4-phenylene)ester
1,1'-(2-Methyl-1,4-phenylene) bis[4-[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]benzoate]2-Methyl-1,4-phenylene Bis[4-[4-(acryloyloxy)butoxy]benzoate]bAcrBuOBzoMePNLGINBDFXRCWQW-UHFFFAOYSA-NEC 700-238-1SCHEMBL102915SCHEMBL29809767C35H36O10

데이터베이스 식별자

CAS
132900-75-5
PubChem CID
9917022
DTXSID
DTXSID201010230
EC Number
700-238-1
Nikkaji
J1.259.612J
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