CAS 326-90-9 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione (HCID 67594)

概要

inhibitor of electron transport

名称と識別子

優先名称: 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione
IUPAC: 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
現地名: 2-フロイルトリフルオロアセトン
英語名: 4,4,4-TRIFLUORO-1-(2-FURYL)-1,3-BUTANEDIONE
分子式: C8H5F3O3
分子量: 206.12

名称と別名

326-90-94,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione1,3-Butanedione, 4,4,4-trifluoro-1-(2-furanyl)-4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedioneNSC-9186VZB4ZHE66FDTXSID6059811RefChem:96314DTXCID5038541206-315-14,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione2-Furoyltrifluoroacetone

名称をさらに表示

2-フロイルトリフルオロアセトン4,4,4-トリフルオロ-1-(2-フラニル)-1,3-ブタンジオン4,4,4-トリフルオロ-1-(2-フリル)-1,3-ブタンジオン1-(2-フラニル)-4,4,4-トリフルオロ-1,3-ブタンジオン1-(2-フリル)-4,4,4-トリフルオロ-1,3-ブタンジオン1-(2-フラニル)-4,4,4-トリフルオロブタン-1,3-ジオン4,4,4-トリフルオロ-1-(フラン-2-イル)-1,3-ブタンジオン1,1,1-トリフルオロ-4-(2-フリル)-2,4-ブタンジオン4,4,4-トリフルオロ-1-(2-フラニル)ブタン-1,3-ジオンフリルトリフルオロアセトン1-(2-フリル)-4,4,4-トリフルオロブタン-1,3-ジオン4,4,4-トリフルオロ-1-(フラン-2-イル)ブタン-1,3-ジオン1,1,1-トリフルオロ-4-(2-フラニル)ブタン-2,4-ジオンNSC 55432NSC 55431NSC 405712NSC 405711NSC 405709NSC 405708NSC 405707FURYL)

FuroyltrifluoroacetoneFuronyltrifluoroacetonePerfluoroacetyl(2-furoyl)methaneMFCD000209354,4,4-Trifluoro-1-(2-furyl)butane-1,3-dione1,3-Butanedione, 4,4,4-trifluoro-1-(2-furyl)-NSC 91861-(2-Furyl)-4,4,4-trifluoro-1,3-butanedione

データベース識別子

CAS: 326-90-9
PubChem CID: 67594
DTXSID: DTXSID6059811
ChEMBL: CHEMBL1089783
UNII: VZB4ZHE66F
EC Number: 206-315-1
Nikkaji: J193.746D

物性

構造計算による物性

XLogP: 1.5
極性表面積: 47.3 Å²
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
形式電荷: 0
複雑度: 247

物理化学的性質

融点: 19 · 19-21 °C(lit.)
沸点: 203 °C · 203 °C(lit.)
比重(密度): 1.391 g/mL · 1.391 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.528(lit.)
闪点: 189 °F · 189 °F
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 5.56 · 5.56±0.23(Predicted)
外見: powder to lump to clear liquid
色: White or Colorless to Yellow to Orange
凝固点: 20 to · 20.0 to 22.0 ℃
BRN: 168085 · 168085
InChI: InChI=1S/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKey: OWLPCALGCHDBCN-UHFFFAOYSA-N
SMILES: C(C1=CC=CO1)(=O)CC(=O)C(F)(F)F
CAS データベース: 326 · 326-90-9(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,3-Butanedione, 4,4,4-trifluoro-1-(2-furanyl)- (326-90-9)

化学的性質

化学的特性clear yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 8 reports by companies from 5 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 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29321900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing Information1,3-Butanedione, 4,4,4-trifluoro-1-(2-furanyl)-: ACTIVE

応用分野 · 2 件

使用4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione (tfa) may be used in the following studies:As capping ligand in the synthesis of [Eu(tfa)3]2bpm complexes (bpm=2,2′-bipyrimidine).As reagent in the multistep synthesis of [13CD2]benzylamine.As reagent in the synthesis of 3-trifluoromethyl-2-arylcarbonylquinoxaline 1,4-di-N-oxide derivatives by reacting with corresponding benzofurazan oxides.In the efficient syntheses of perfluoroalkyl substituted azoles.Synthesis of 2-arylcarbonyl-3-trifluoromethylquinoxaline 1,4-di-N-oxide derivatives.

一般的な説明4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione (furoyltrifluoroacetone, FTFA) is a β-diketone. Its cytotoxic activity against human cultured tumor and normal cells has been evaluated. Reports suggest that 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione partially inhibits the oxidation of ferrocyanide in ETP (electron transport particles) isolated from beef heart mitochondria. Its reaction with N,N,N′,N′-tetramethylalkyl diamines to form ionic adducts has been investigated. The conformational analysis of the enol and keto form of FTFA has been reported.