2,2':5',2"-ターチオフェン
2,2':5',2''-Terthiophene
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基本情報
- CAS
1081-34-1- 標準SMILES
c1csc(-c2ccc(-c3cccs3)s2)c1- InChIKey
KXSFECAJUBPPFE-UHFFFAOYSA-N- 分子式
- C12H8S3
- 平均分子量
- 248.4 g/mol
- 単同位体質量
- 247.97881326
概要
2,2':5',2''-terthiophene is a terthiophene.
名称と識別子
- 優先名称
- 2,2':5',2''-Terthiophene
- IUPAC
- 2,5-dithiophen-2-ylthiophene
- 現地名
- 2,2':5',2"-ターチオフェン
- 英語名
- 2,2':5',2''-Terthiophene
- 分子式
- C12H8S3
- 分子量
- 248.39
名称と別名
2,2':5',2''-Terthiophene1081-34-1alpha-Terthienyl2,2',5',2''-Terthienyl2,5-dithiophen-2-ylthiophene0P77RAU2RRCHEBI:103352,2,5,2''-terthiopheneRefChem:555954640-441-1alpha-Terthiophene2,5-Di(2-thienyl)thiophene
名称をさらに表示
2,2':5',2"-ターチオフェンα-テルチエニル2,5':2',2''-テルチオフェン2,2':5',5''-テルチオフェンα-テルチオフェン2,5':2',5''-テルチオフェン2,5-ジ(2-チエニル)チオフェン2,2':5',2''-テル(チオフェン)2,5-ビス(チオフェン-2-イル)チオフェン2,2':5,2''-テルチオフェン2,2':5',2''-テルチオフェン2,2':5',2''-ターチオフェン (=α-ターチエニル)2,2':5',2''-ターチオフェン (昇華精製品)2,5-ジ(2-チエニル)チオフェン (昇華精製品)α-ターチエニル (昇華精製品)Α‐テルチエニル2,2' :5'-2''-テルチオフェン2,2',5',2''-テルチオフェン, IN ISOOCTANE (1000ΜG/ML)2,2':5',2-テルチエニル2,2′:5′,2″-テルチオフェンα-TerthiopheneterthienylTERTHIOPHENE3THTThS11302,2':5'2,2':5',2a-Terthienyl5-BroMo-[2,2'
2,5-bis(2-thienyl)thiopheneMFCD00012167C12H8S35-(thiophen-2-yl)-2,2'-bithiopheneDTXSID20412062,2:5,2-Terthiophene.alpha.-Terthienyl2,2':5'2''-Terthiophene
データベース識別子
- CAS
1081-34-1- PubChem CID
- 65067
- DTXSID
DTXSID2041206- ChEMBL
CHEMBL90017- ChEBI
CHEBI:10335- UNII
- 0P77RAU2RR
- EC Number
- 640-441-1
- Nikkaji
- J102.960F
物性
構造計算による物性補完中
- XLogP
- 4.4
- 極性表面積
- 84.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 197
実験および物理化学的性質
SpringerMaterials PropertiesAngular frequency
Collision Cross Section146.4 Ų [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID2041206]
物理化学的性質
- 融点
- 93 · 93-95 °C(lit.)
- 沸点
- 160 °C · 160 °C (0.1 mmHg)
- 比重(密度)
- 1.4602 · 1.4602 (rough estimate)
- 屈折率
- 1.62 · 1.6200 (estimate)
- 闪点
- 160 °C/0.1mm · 160°C/0.1mm
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- クロロホルム（微量）、メタノール（微量）
- 外見
- 個体
- 色
- ライトイエロー
- 水溶解度
- 水に不溶。
- Merck
- 14 · 14,9174
- BRN
- 178604 · 178604
- InChI
- InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
- InChIKey
- KXSFECAJUBPPFE-UHFFFAOYSA-N
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 50% (2 of 4) of reports.
Warning
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (25%)
安全データ
- F
- 8-10
- wgk
- 3
- rtecs
- WZ9717750
- hs_code
- 29349990
- risk_code
- 36/37/38
- safety_code
- 22-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Pesticides designed to control insects that are harmful to man. The insects may be directly harmful, as those acting as disease vectors, or indirectly harmful, as destroyers of crops, food products, or textile fabrics.
Drugs that are pharmacologically inactive but when exposed to ultraviolet radiation or sunlight are converted to their active metabolite to produce a beneficial reaction affecting the diseased tissue. These compounds can be administered topically or systemically and have been used therapeutically to treat psoriasis and various types of neoplasms.
用途と製造
UsesSynthetic Polymer MALDI Matrix Compounds
応用分野
用途有機合成原料。
使用α-Terthienyl was first recognized as a nematicidal constituent of marigolds, but in the presence of light, it is also highly toxic to larvae of several insect species, including mosquitoes. This electron donor thiophenederivative phototoxin is biosynthesized from polyacetylene precursors and appears to function as a photosensitizer catalyzing the formation of reactive oxygen species at the target site (25).
一般的な説明2,2′:5′,2′′-Terthiophene (TTh) may be prepared by nickel catalysed coupling reaction of grignard′s reagent derived from 2-bromothiophene and magnesium. It generates singlet oxygen. In nature, it is found in the floral extract of Tagetes minuta and Echinops grijisii. It is known to be toxic to mosquitoes. It also exihibits antifungal activity.
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