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4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl

HCID 59582833
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
916156-32-6
표준 SMILES
CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIKey
KOFASFPAZGQDKP-UHFFFAOYSA-N
분자식
C30H22F8O
평균 분자량
550.5 g/mol
단동위원소 질량
550.15429108

이름 및 식별자

우선 이름
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl
IUPAC
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
영어명
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl
분자식
C30H22F8O
분자량
550.48

이름 및 동의어

4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-Terphenyl4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenylDTXSID701314172RefChem:517269DTXCID701743985935-977-0916156-32-62-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyltFPO-CF2-tF5TSCHEMBL3439566SCHEMBL30106833
이름 더 보기
Penta-2,6,2 '- trifluoromethyl-3,4,5-trifluorobenzene4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1'4',1''-terphenyl1,1':4',1''-Terphenyl,4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-Terphenyl, 4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-
1~4~-[Difluoro(3,4,5-trifluorophenoxy)methyl]-1~3~,1~5~,2~2~-trifluoro-3~4~-pentyl-1~1~,2~1~:2~4~,3~1~-terphenyl

물성

구조 계산 물성보충 중

XLogP
10.4
극성 표면적
9.2 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
9
회전 가능 결합 수
9
무거운 원자 수
39
형식 전하
0
복잡도
722

실험 및 물리화학적 성질

Chemical Classes · 2건

Fluorinated Liquid Crystal Monomers (LCM)

Liquid Crystal (LCM) Monomers

물리화학적 성질

InChI
InChI=1S/C30H22F8O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-11-22(23(31)12-19)20-13-24(32)28(25(33)14-20)30(37,38)39-21-15-26(34)29(36)27(35)16-21/h6-16H,2-5H2,1H3
InChIKey
KOFASFPAZGQDKP-UHFFFAOYSA-N
SMILES
C1(C2=CC=C(C3=CC=C(CCCCC)C=C3)C=C2F)=CC(F)=C(C(F)(F)OC2=CC(F)=C(F)C(F)=C2)C(F)=C1

안전 및 규제

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

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationREACH registered substance: 4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl (EC: 935-977-0)
Hazard Classes and CategoriesNot Classified

안전 데이터

기존화학 물질
2013-3-5676

화학 및 산업

응용 분야

용도4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl can be used as a liquid crystal monomer.

제조 방법 · 1건

The preparation of 4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl is as follows:10.0 g (29.0 mmol) of 5-[4-chloro-2,6-difluorophenyl)difluoromethoxy]-1,2,3-trifluorobenzene and 8.47 g (29.6 mmol, 1.02 equivalent amount) of 4'-pentyl-3-fluoro-4-biphenylboronic acid were placed in a 300-ml SUS autoclave, after which 467 mg (0.05 equivalent amount) of TBAB, 16.6 mg (0.0012 equivalent amount) of 2-dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl (purchased from Johnson Matthey Japan Inc.), and 49.4 mg (0.0004 equivalent amount) of 5% palladium carbon were placed in the autoclave. The autoclave was subsequently sealed, and the atmosphere therein was replaced with nitrogen. Thereafter, 30 ml of deaerated water and 10 ml of deaerated DMAc was added thereto, and 4.5 g (1.5 equivalent amount) of triethylamine was further added thereto, followed by stirring at the reaction liquid temperature of 99°C for 4 hours. The mixture was stirred at room temperature for 20 minutes, and 50 ml of toluene and 30 ml of water were added to the reaction mixture, followed by additional stirring for 15 minutes. The reaction yield was 97.7% (quantified by 19F NMR). The organic layer was subjected to suction filtration (using Celite), the filtrate was concentrated, and then the residue was purified using column chromatography. The crude substance thus obtained was recrystallized with a mixed solvent of denatured ethanol and heptane, thereby obtaining 4-[difluoro-(3,4,5-trifluoro-phenoxy)-methyl]-2',3,5-trifluoro-4"-pentyl-[1,1';4',1"]terphenyl in the form of a white solid. Amount obtained: 14.8 g (isolation yield 93.0%, purity 99.9%).

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데이터베이스 식별자

CAS
916156-32-6
PubChem CID
59582833
DTXSID
DTXSID701314172
EC Number
935-977-0
Nikkaji
J2.777.244G