4,4,4-트리플루오로-1-(2-퓨릴)-1,3-부탄디온

4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione

HCID 67594CAS 326-90-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(CC(=O)C(F)(F)F)c1ccco1
InChIKey: OWLPCALGCHDBCN-UHFFFAOYSA-N
분자식: C8H5F3O3
평균 분자량: 206.12 g/mol
단동위원소 질량: 206.01907868

개요

inhibitor of electron transport

이름 및 식별자

우선 이름: 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione
IUPAC: 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
현지명: 4,4,4-트리플루오로-1-(2-퓨릴)-1,3-부탄디온
영어명: 4,4,4-TRIFLUORO-1-(2-FURYL)-1,3-BUTANEDIONE
분자식: C8H5F3O3
분자량: 206.12

이름 및 동의어

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

이름 더 보기

4,4,4-트리플루오로-1-(2-퓨릴)-1,3-부탄디온NSC 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 47.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 247

물리화학적 성질

녹는점: 19 · 19-21 °C(lit.)
끓는 점: 203 °C · 203 °C(lit.)
밀도: 1.391 g/mL · 1.391 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.528(lit.)
인화점: 189 °F · 189 °F
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 5.56 · 5.56±0.23(Predicted)
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Yellow to Orange
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
EPA: 1 · 1,3-Butanedione, 4,4,4-trifluoro-1-(2-furanyl)- (326-90-9)

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29321900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: IRRITANT
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

용도4,4,4-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.

일반 설명4,4,4-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.