チアントレン
Thianthrene
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基本情報
- CAS
92-85-3- 標準SMILES
c1ccc2c(c1)Sc1ccccc1S2- InChIKey
GVIJJXMXTUZIOD-UHFFFAOYSA-N- 分子式
- C12H8S2
- 平均分子量
- 216.3 g/mol
- 単同位体質量
- 216.00674226
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補完中
- XLogP
- 4.6
- 極性表面積
- 50.6 Ų
- 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)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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
関連反応
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