ベンゾ[1,2-b:4,5-b']ジチオフェン-4,8-ジオン

(Benzo(1,2-b:4,5-b)dithiophene-4,8-dione)

HCID 288478CAS 32281-36-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1c2ccsc2C(=O)c2ccsc21
InChIKey: SIUXRPJYVQQBAF-UHFFFAOYSA-N
分子式: C10H4O2S2
平均分子量: 220.3 g/mol
単同位体質量: 219.96527137

名称と識別子

優先名称: (Benzo(1,2-b:4,5-b)dithiophene-4,8-dione)
IUPAC: thieno[2,3-f][1]benzothiole-4,8-dione
現地名: ベンゾ[1,2-b:4,5-b']ジチオフェン-4,8-ジオン
英語名: Benzo[1,2-b:4,5-b']dithiophene-4,8-dione
分子式: C10H4O2S2
分子量: 220.27

名称と別名

benzo[1,2-b:4,5-b']dithiophene-4,8-dione32281-36-0(Benzo(1,2-b:4,5-b)dithiophene-4,8-dione)NSC 149690G1C271HP09NSC-149690UNII-G1C271HP09DTXSID00186030{Benzo[1,2-b:4,5-b]dithiophene-4,8-dione}BENZO(1,2-B:4,5-B')DITHIOPHENE-4,8-DIONE4,8-DIHYDROBENZO(1,2-B:4,5-B')DITHIOPHENE-4,8-DIONE4,10-dithiatricyclo[7.3.0.0^3,7^]dodeca-1(9),3(7),5,11-tetraene-2,8-dione

名称をさらに表示

ベンゾ[1,2-b:4,5-b']ジチオフェン-4,8-ジオン4,8-ジヒドロベンゾ[1,2-B:4,5-B']ジチオフェン-4,8-ジオン4,8-ジヒドロベンゾ[1,2-b:4,5-b′]ジチオフェン-4,8-ジオンベンゾ[1,2-b:4,5-b′]ジチオフェン-4,8-ジオン4,10-ジチアトリシクロ[7.3.0.03,7]ドデカ-1(9),3(7),5,11-テトラエン-2,8-ジオン1,5-ジチア-s-インダセン-4,8-ジオンBDTONAILNmrkLy-90SLAMF44,5-b']dithiophene-4,8-dione

4,8-Dihydrobenzo[1,2-b:4,5-b']dithiophene-4,8-dione4,10-dithiatricyclo(7.3.0.0^3,7^)dodeca-1(9),3(7),5,11-tetraene-2,8-dioneRefChem:69873DTXCID10108521thieno[2,3-f][1]benzothiole-4,8-dioneMFCD01927240thieno[2,3-f]benzothiophene-4,8-dioneNSC149690

データベース識別子

CAS: 32281-36-0
PubChem CID: 288478
DTXSID: DTXSID00186030
ChEMBL: CHEMBL358186
UNII: G1C271HP09
Nikkaji: J633.591H

物性

構造計算による物性

XLogP: 2.9
極性表面積: 90.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 272

物理化学的性質

融点: 260 · 260-262℃
沸点: 408 · 408.0±35.0 °C(Predicted)
比重(密度): 1.595 · 1.595
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Amber to Dark green
InChI: InChI=1S/C10H4O2S2/c11-7-5-1-3-13-9(5)8(12)6-2-4-14-10(6)7/h1-4H
InChIKey: SIUXRPJYVQQBAF-UHFFFAOYSA-N
SMILES: C12C(=O)C3C=CSC=3C(=O)C=1C=CS2

安全と法規制

安全データ

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

化学と産業

応用分野 · 3 件

説明Benzo[1,2-b:4,5-b’]dithiophene is a planar symmetrical molecular structure of the thiophene derivative, enabling a better π-πstacking and good electron delocalization that encourages charge transport. In recent years, it has been intensively studied for the application of OFETs and OPVs. The incorporation of a low-band-gap unit into the benzo[1,2-b:4,5-b’]dithiophene unit could potentially result in a red-shifted absorption due to its electron-rich properties. Benzo[1,2-b:4,5-b’]dithiophene can be chemically modified to fine-tune its chemical structure and electron properties (e.g. band gap), energy levels, and charge mobility of the small molecule/polymers of interest (at a molecular level).

使用suzuki reaction

一般的な説明Benzo[1,2-b:4,5-b′]dithiophene-4,8-dione (BDTD) is a conductive polymer with a symmetric and planar conjugated structure which has a hole mobility of 0.25 cm2V-1s-1.