4,4,4-トリフルオロ-1-(2-チエニル)-1,3-ブタンジオン

Thenoyltrifluoroacetone

HCID 5601CAS 326-91-0

基本情報

標準SMILES
O=C(CC(=O)C(F)(F)F)c1cccs1
InChIKey
TXBBUSUXYMIVOS-UHFFFAOYSA-N
分子式
C8H5F3O2S
平均分子量
222.19 g/mol
単同位体質量
221.99623506

概要

Thenoyltrifluoroacetone is a chelating agent and inhibitor of cellular respiration.

名称と識別子

優先名称
Thenoyltrifluoroacetone
IUPAC
4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
現地名
4,4,4-トリフルオロ-1-(2-チエニル)-1,3-ブタンジオン
英語名
Thenoyltrifluoroacetone
分子式
C8H5F3O2S
分子量
222.18

名称と別名

2-Thenoyltrifluoroacetone326-91-0THENOYLTRIFLUOROACETONE4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-alpha-Thenoyltrifluoroacetone4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedionePerfluoroacetyl(2-thenoyl)methane1-Thenoyl-3,3,3-trifluoroacetone1,1,1-Trifluoro-3-(2-thenoyl)acetoneTTFA cpdTrifluorothienylacetone
名称をさらに表示
4,4,4-トリフルオロ-1-(2-チエニル)-1,3-ブタンジオン1,1,1-トリフルオロ-3-(2-テノイル)アセトンテノイルトリフルオロアセトン1-(2-テノイル)-3,3,3-トリフルオロアセトン3-(2-チエニルカルボニル)-1,1,1-トリフルオロアセトン1,1,1-トリフルオロ-4-(2-チエニル)-2,4-ブタンジオン-1-(2-チエニル)-4,4,4-トリフルオロブタン-1,3-ジオン1-(2-チエニル)-4,4,4-トリフルオロブタン-1,3-ジオン2-テノイルトリフルオロアセトン4,4,4-トリフルオロ-1-(2-チエニル)ブタン-1,3-ジオン2-(4,4,4-トリフルオロアセトアセチル)チオフェン4,4,4-トリフルオロ-1-(チオフェン-2-イル)-1,3-ブタンジオン1-(2-チエニル)-3-(トリフルオロメチル)プロパン-1,3-ジオン1,1,1-トリフルオロ-3-[(2-チエニル)カルボニル]-2-プロパノン1-(2-チエニル)-4,4,4-トリフルオロ-1,3-ブタンジオン4,4,4-トリフルオロ-1-(2-チエニル)-1,3- ブタンジオン1,1,1-トリフルオロ-3-(2-テノイル)-2-プロパノン1,1,1-トリフルオロ-4-(2-チエニル)ブタン-2,4-ジオン4,4,4-トリフルオロ-1-(チオフェン-2-イル)ブタン-1,3-ジオン1,1,1-トリフルオロ-3-(2-チエニルカルボニル)-2-プロパノン2-Theonyltrifluoroacetone2-(4,4,4-TRIFLUOROACETOACETYL)THIOPHENE2-ThenoyLAKOS B010015AKOS MSC-0329TTA (extractant)
MYQ9MNW7NIDTXSID1059812NSC-66544RefChem:897608DTXCID0038542206-316-7ttfaMFCD00005445

データベース識別子

CAS
326-91-0
PubChem CID
5601
DTXSID
DTXSID1059812
ChEMBL
CHEMBL1236433
UNII
MYQ9MNW7NI
EC Number
206-316-7
Nikkaji
J139.250F

物性

構造計算による物性

XLogP
2.2
極性表面積
62.4 Ų
水素結合供与体数
0
水素結合受容体数
6
回転可能結合数
3
重原子数
14

実験および物理化学的性質

Chemical ClassesOther Uses -> Chelating Agents
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesBoiling point
LogP1.46
Boiling Point96-98 °C at 8.00E+00 mm Hg
Melting Point42.8 °C

物理化学的性質

融点
40 · 40-44 °C(lit.)
沸点
96 · 96-98 °C8 mm Hg(lit.)
比重(密度)
1.4373 · 1.4373 (estimate)
闪点
233 °F · 233 °F
貯蔵温度
2 · 2-8°C
溶解性
水に難溶、有機溶剤に易溶。アルカリ性水性媒体中でエノラートの形で存在し、水により溶けやすい。ベンゼンとアルカリ性水性媒体 (pH 約 8) の間の平衡分配比は約 1 です。 pH>9 のアルカリ性水性媒体では、TTA はトリフルオロアセトンとアセチルチオフェンに分解されます。

化学的性質

化学的特性light yellow to beige to brown crystalline powder,

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.2% (1 of 80) of reports.

Warning

H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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 80 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-: Environment tier I assessment
Hazards SummaryA skin, eye, and respiratory irritant; Harmful if ingested; Will burn if preheated; Avoid breathing dust; Toxicology information is incomplete; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (98.8%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

安全データ

F
10-23
wgk
3
tsca
TSCA listed
hs_code
29349990
risk_code
36/37/38-22
hazard_code
Xi,Xn

化学と産業

薬理情報

PharmacodynamicsStudies indicate that thenoyltrifluoroacetone is a potent inhibitor of carboxylesterase activity, in addition to its ability to inhibit mitochondrial complex II activity.
MeSH Pharmacological ClassificationChemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.

用途と製造

UsesUsed as a chelating agent; [ChemIDplus]
General Manufacturing Information1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-: ACTIVE
応用分野 · 1 件

使用Thenoyltrifluoroacetone is one of the most proved extracting agents in solventextraction analysis. It is equally suitable for the separation and selective enrichment of metal ions. 2-Thenoyltrifluoroacetone (TTFA) is an inhibitor of respiration in animals and bacteria. In animals, TTFA binds at the quinone reduction site of succinate:ubiquinone oxidoreductase (SQR; Complex II), preventing ubiquinone from binding. It inhibits NADH fumarate reductase in bacteria. TTFA also inhibits photosystem II in plants and NADH-ubiquinone oxidoreductase of the virus Vibrio cholerae, decreasing cholera toxin production. This compound is also a chelator of metals, including lanthanum, zirconium, hafnium, and neodymium. Reagent for the determination of actinides and lanthanides. 2-Thenoyltrifluoroacetone is used for the extractive spectrophotometric determination of ruthenium at ph 4.0 (acetate buffer). Thenoyltrifluoroacetone has also been used as an alternative β-diketone for in-house assay development since NTA was not, until recently, commercially available.

調製方法 · 1 件

純化方法Crystallise the dione from hexane or *benzene. (Anaqueous solutions slowly decompose it). It has 1638(C=O), 1657(C=C)cm-1 . The oxime crystallises from H2O or aqueous EtOH. It is used for the determination of Actinides and Lanthanides. [Chaston et al. Aust J Chem 18 673 1956, Jeffrey et al. In Vogel’s Textbook of Qunatitative Chemical Analysis 5thedn J Wiley & Sons, p170 1989, Beilstein 17 III/IV 5989, 17/11 V 128.]

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [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]
INTATRADE GmbH+49 3493/605464 · [email protected]

関連反応

0 件

現在のフィルター条件では反応記録がありません。

関連ノート

読み込み中…