기본 정보
- CAS
58-72-0- 표준 SMILES
C(=C(c1ccccc1)c1ccccc1)c1ccccc1- InChIKey
MKYQPGPNVYRMHI-UHFFFAOYSA-N- 분자식
- C20H16
- 평균 분자량
- 256.3 g/mol
- 단동위원소 질량
- 256.12520051
개요
Triphenylethylene is a stilbenoid.
이름 및 식별자
- 우선 이름
- Triphenylethylene
- IUPAC
- 1,2-diphenylethenylbenzene
- 현지명
- 트리페닐에틸렌
- 영어명
- Triphenylethylene
- 분자식
- C20H16
- 분자량
- 256.34
이름 및 동의어
TRIPHENYLETHYLENE58-72-0TriphenyletheneEthylene, triphenyl-1,1,2-TriphenylethyleneBenzilidenediphenylmethaneDTXSID30223201,2-diphenylvinylbenzeneS4ZLZ1K74BBenzene, 1,1',1''-(1-ethenyl-2-ylidene)tris-DTXCID402320NSC-17535
이름 더 보기
트라이페닐에틸렌트리페닐에틸렌AURORA KA-6581α-phenylstilbenetriphenyl-ethylenALPHA-PHENYLSTILBENE
NSC17535RefChem:191905200-395-1Ethene-1,1,2-triyltribenzene1,2-diphenylethenylbenzene1,2,2-Triphenylethylene(1,2-Diphenylvinyl)benzene(1,2-diphenylethenyl)benzene
데이터베이스 식별자
- CAS
58-72-0- PubChem CID
- 6025
- DTXSID
DTXSID3022320- ChEMBL
CHEMBL3115201- ChEBI
CHEBI:35034- UNII
- S4ZLZ1K74B
- EC Number
- 200-395-1
- Nikkaji
- J1.389G、J3.252.092H
물성
구조 계산 물성
- XLogP
- 6.1
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 276
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Aromatic Hydrocarbons
SpringerMaterials PropertiesBoiling point
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionWhite crystalline solid; [Sigma-Aldrich MSDS]
Collision Cross Section153.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3022320]
물리화학적 성질
- 녹는점
- 69 · 69-71 °C (lit.)
- 끓는 점
- 219 · 219-221°C 14mm
- 밀도
- 1.0373 · 1.0373
- 굴절률
- 1.6292 · 1.6292
- 인화점
- 219 · 219-221°C/14mm
- 저장 조건
- 30 °C · Store below +30°C.
- 물리적 상태
- 가루
- 색상
- 하얀색
- BRN
- 1867462 · 1867462
- InChI
- InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
- InChIKey
- MKYQPGPNVYRMHI-UHFFFAOYSA-N
- SMILES
- C(/C1=CC=CC=C1)=C(\C1=CC=CC=C1)/C1=CC=CC=C1
- NIST
- 1 · Benzene, 1,1',1''-(1-ethenyl-2-ylidene)tris-(58-72-0)
- EPA
- Triphenylethylene (58-72-0)
화학적 성질
White to slightly beige powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzene, 1,1',1''-(1-ethenyl-2-ylidene)tris-
Benzene, 1,1',1''-(1-ethenyl-2-ylidene)tris-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A skin and strong eye irritant; Harmful by ingestion; May cause allergic reactions in sensitive individuals, based on QSAR modeling; Reproductive effects observed in experimental animals; [Sigma-Aldrich MSDS] See Triphenylmethane. See 1,1-Diphenylethylene and 1,2-Diphenylethylene.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- KX4920000
- ridadr
- UN 3077 9 / PGIII
- HS 번호
- 29029080
- risk_code
- 22-36-50/53
- hazard_code
- Xn,N,Xi
- safety_code
- 26-36/37-60-61
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds which inhibit or antagonize the action or biosynthesis of estrogenic compounds.
용도 및 제조
General Manufacturing InformationBenzene, 1,1',1''-(1-ethenyl-2-ylidene)tris-: ACTIVE
응용 분야
용도Triphenylethylene is used in preparation of Esterase activated aggregation-induced luminescent anticancer prodrug.
상·하류 제품 정보
상류 원료
추가 설명
정의ChEBI: Triphenylethylene is a stilbenoid. It is the core chemical structure of a number of related anti-estrogen compounds. The triphenylethylene antiestrogens, which include idoxifene, toremifene, chlorotrianisene, raloxifene and tamoxifen, act at the level of the estrogen receptor, triggering inhibition or stimulation of estrogen-dependent gene transcription and cellular physiology.
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