Thianthrene (HCID 7109)

概要

Thianthrene is the organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin. It is a mancude organic heterotricyclic parent, an organosulfur heterocyclic compound and a member of thianthrenes.

名称と識別子

優先名称: Thianthrene
IUPAC: thianthrene
現地名: チアントレン
英語名: Thianthrene
分子式: C12H8S2
分子量: 216.32

名称と別名

THIANTHRENE92-85-3ThianthrenThiaanthrene9,10-DithiaanthraceneDTXSID6059071CHEBI:64511NSC-4394139V9M46HRefChem:897643DTXCID4048779202-197-0

名称をさらに表示

チアントレンチアントレン標準品ジベンゾ-1,4-チインジフェニレンジスルフィド9,10-ジチア-9,10-ジヒドロアントラセンAKOS 90207hianthreneThianthrene,97%Thianthrene >Thianthrene ,98%THIANTHRENE, 99+%diphylene disulfide

DIPHENYLENE DISULFIDEC12H8S2diphenylene disulphidedibenzo-1,4-dithiinMFCD00005065DIBENZODITHIODIOXANEAI3-00638NSC439

データベース識別子

CAS: 92-85-3
PubChem CID: 7109
DTXSID: DTXSID6059071
ChEMBL: CHEMBL488176
ChEBI: CHEBI:64511
UNII: 4139V9M46H
EC Number: 202-197-0
Nikkaji: J4.662K

物性

構造計算による物性

XLogP: 4.6
極性表面積: 50.6 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 162

実験および物理化学的性質

Chemical ClassesOther Classes -> Sulfur Compounds

LogP4.47

Endocrine DisruptorsPotential endocrine disrupting compound

Vapor Pressure0.000031 [mmHg]

Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 151 · 151-155 °C (lit.)
沸点: 364 · 364-366 °C (lit.)
比重(密度): 1.442 · 1.4420
屈折率: 1.621 · 1.6210 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMF：可溶
外見: powder to crystal
色: White to Light yellow
BRN: 83046 · 83046
Henry's Law Constant: 4 · 4.0×100 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
InChI: 1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
InChIKey: GVIJJXMXTUZIOD-UHFFFAOYSA-N
SMILES: S1c2ccccc2Sc3ccccc13
CAS データベース: 92 · 92-85-3(CAS DataBase Reference)
NISTの化学物質情報: Thianthrene(92-85-3)
EPAの化学物質情報: Thianthrene (92-85-3)

化学的性質

化学的特性White to off-white solid

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 97.4% (38 of 39) of all reports.

Not Classified

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationThianthrene: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29349990
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesIn its electron deficient state, effects formation of high-energy phosphate bonds in process of oxidative phosphorylation. [ChemIDplus]

General Manufacturing InformationThianthrene: ACTIVE

応用分野 · 2 件

使用Thianthrene has been used to study aqueous solubilities of several solid nitrogen-, sulfur- and oxygen-containing heterocyclic derivatives of anthracene, phenanthrene and fluorene. It has been used in determination of partition coefficients of several sulfur-containing aromatics in 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and supercritical carbon dioxide.

一般的な説明Thianthrene undergoes liquid phase tert-butylation in the presence of large pore zeolites and mesoporous aluminosilicates catalyst to yield tert-butyl derivatives. Thianthrene on oxidation in the presence of hydrogen peroxide and ligninase as catalyst from Phanerochaete chrysosporium yields thianthrene monosulfoxide.

調製方法

製造方法Thianthrene was first synthesized by John Stenhouse by dry distillation of sodium benzenesulfonate. Thianthrene can be prepared by treating benzene with disulfur dichloride in the presence of aluminium chloride.

純化方法thianthrene from Me2CO (charcoal), AcOH or EtOH. It sublimes in a vacuum. [Beilstein 19 H 45, 19 I 619, 19 II 34, 19 III/IV 347, 19/2 V 49.]

上流・下流製品情報

上流原料

2,2′-ジチオ(1,1′-ジチオビスベンゼン)Thianthrene, 5-(cyclohexylimino)-5,5-dihydro- (9CI)1,2-ジヨードベンゼンフェノール 4-クロロフェノールヨードベンゼン 2-ブロモベンゼンチオールベンゼンフェニルスルフィド

下流製品

2,8-ジブロモジベンゾチオフェン 6-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)-3,4-ジヒドロキノリン-2(1H)-オン 4,4'-ビフェニルジチオールチアントレン5-オキシド

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梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海莉凯化工技术有限公司16628776521 · [email protected]

補足説明 · 1 件

定義ChEBI: Thianthrene is the organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin. It is a mancude organic heterotricyclic parent, an organosulfur heterocyclic compound and a member of thianthrenes.