基本情報
- CAS
58-72-0- 標準SMILES
C(=C(c1ccccc1)c1ccccc1)c1ccccc1- InChIKey
MKYQPGPNVYRMHI-UHFFFAOYSA-N- 分子式
- C20H16
- 平均分子量
- 256.3 g/mol
- 単同位体質量
- 256.12520051
概要
Triphenylethylene is a stilbenoid.
名称と識別子
- 優先名称
- Triphenylethylene
- IUPAC
- 1,2-diphenylethenylbenzene
- 現地名
- トリフェニルエチレン
- 英語名
- Triphenylethylene
- 分子式
- C20H16
- 分子量
- 256.34
名称と別名
TRIPHENYLETHYLENE58-72-0TriphenyletheneEthylene, triphenyl-1,1,2-TriphenylethyleneBenzilidenediphenylmethaneDTXSID30223201,2-diphenylvinylbenzeneS4ZLZ1K74BBenzene, 1,1',1''-(1-ethenyl-2-ylidene)tris-DTXCID402320NSC-17535
名称をさらに表示
トリフェニルエチレンエテン-1,1,2-トリイルトリベンゼン1,1,2-トリフェニルエテンα-フェニル-trans-スチルベン1,2,2-トリフェニルエテンフェニルスチルベン1,1',1''-(1,2,2-エテントリイル)トリベンゼンα-フェニルスチルベン1，1，2‐トリフェニルエテントリスチレンβ,β-ジフェニルスチレン1,1,2-トリフェニルエチレン(1,2-ジフェニルエテニル)ベンゼン1,1′,1′′-(1,2,2-エテントリイル)トリベンゼンAURORA 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
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- 6.1
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 3
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 276
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 69 · 69-71 °C (lit.)
- 沸点
- 219 · 219-221°C 14mm
- 比重(密度)
- 1.0373 · 1.0373
- 屈折率
- 1.6292 · 1.6292
- 闪点
- 219 · 219-221°C/14mm
- 貯蔵温度
- 30 °C · Store below +30°C.
- 外見
- powder
- 色
- White
- 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
- CAS データベース
- 58 · 58-72-0(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Benzene, 1,1',1''-(1-ethenyl-2-ylidene)tris-(58-72-0)
- EPAの化学物質情報
- Triphenylethylene (58-72-0)
化学的性質
化学的特性White to slightly beige powder
安全と法規制
GHS分類
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.
危険有害性情報
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%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- KX4920000
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29029080
- risk_code
- 22-36-50/53
- hazard_code
- Xn,N,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37-60-61
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological ClassificationCompounds which inhibit or antagonize the action or biosynthesis of estrogenic compounds.
用途と製造
General Manufacturing InformationBenzene, 1,1',1''-(1-ethenyl-2-ylidene)tris-: ACTIVE
応用分野
用途有機合成原料。
使用Triphenylethylene is used in preparation of Esterase activated aggregation-induced luminescent anticancer prodrug.
上流・下流製品情報
上流原料
補足説明
定義ChEBI: 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.
関連反応
4 件
化合物ノート
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