CAS 344-00-3 Ethyl 2-methyl-4,4,4-trifluoroacetoacetate (HCID 2737204)

基本情報

CAS: 344-00-3
標準SMILES: CCOC(=O)C(C)C(=O)C(F)(F)F
InChIKey: YLRGPBKEZVHOAW-UHFFFAOYSA-N
分子式: C7H9F3O3
平均分子量: 198.14 g/mol
単同位体質量: 198.05037881

名称と識別子

優先名称: Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
IUPAC: ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
現地名: 2-メチル-4,4,4-トリフルオロアセト酢酸エチル
英語名: Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
分子式: C7H9F3O3
分子量: 198.14

名称と別名

344-00-3Ethyl 2-methyl-4,4,4-trifluoroacetoacetateDTXSID70371911RefChem:342892DTXCID30322944680-723-1ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoateEthyl 4,4,4-Trifluoro-2-methyl-3-oxobutyrateMFCD00190635ethyl 2-(trifluoroacetyl)propionateButanoic acid, 4,4,4-trifluoro-2-methyl-3-oxo-, ethyl esterEthyl alpha-methyl-4,4,4-trifluoroacetoacetate

名称をさらに表示

2-メチル-4,4,4-トリフルオロアセト酢酸エチル2-メチル-4,4,4-トリフルオロアセト酢酸エチル, 96%エチル 4,4,4-トリフルオロ-2-メチル-3-オキソブタノアート2-メチル-3-オキソ-4,4,4-トリフルオロ酪酸エチル382-Methyl-4,4,4-trifluoroacetyl esterEthyl 4,4,4-trifluoro-2-methylacetoacetateethyl 2-methyl-3-oxo-4,4,4-trifluorobutyrateEthyl 2-methyl-3-oxo-4,4,4-trifluorobutanoateEthyl 2-methyl-4,4,4-trifluoroacetoacetate 97%ETHYL A-METHYL-4,4,4-TRIFLUOROACETOACETATE TECH

ethyl 4,4,4-trifluoro-2-methyl-3-oxo-butanoateSCHEMBL196658Ethyl 2-methyltrifluoroacetoacetateAC8116SBB092261AKOS006228575MS-20267SY045445

データベース識別子

CAS: 344-00-3
PubChem CID: 2737204
DTXSID: DTXSID70371911
EC Number: 680-723-1
Nikkaji: J946.128K

物性

構造計算による物性

XLogP: 2
極性表面積: 43.4 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: 4
重原子数: 13
形式電荷: 0
複雑度: 210

物理化学的性質

沸点: 144 °C · 144 °C
比重(密度): 1 · 1,2 g/cm3
屈折率: 1.374 · 1.374
闪点: 47 °C · 47°C
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、DMSO（微量）、酢酸エチル（微量）
酸解離定数(Pka): 9.02 · 9.02±0.35(Predicted)
外見: 油
色: 無色～淡黄色
BRN: 1783620 · 1783620
CAS データベース: 344 · 344-00-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 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 CategoriesFlam. Liq. 3 (100%)

安全データ

ridadr: 3272
hs_code: 2915390090
risk_code: 10-36/37/38
hazard_code: F,Xi
hazard_note: Flammable
safety_code: 26-36
hazard_class: 3
packing_group: III

化学と産業

応用分野

使用Ethyl 2-(trifluoroacetyl)propionate, can be used in various chemical synthesis such as in the preparation of 5,6-disubstituted thiopyrimidine aryl aminothiazoles as inhibitors of the calcium-activated chloride channel TMEM16A/Ano1.