Ethyl 3,3,3-trifluoro-2-oxopropanoate (HCID 2737239)

名称と識別子

優先名称: Ethyl 3,3,3-trifluoro-2-oxopropanoate
IUPAC: ethyl 3,3,3-trifluoro-2-oxopropanoate
現地名: トリフルオロピルビン酸エチル
英語名: Ethyl trifluoropyruvate
分子式: C5H5F3O3
分子量: 170.09

名称と別名

13081-18-0ethyl 3,3,3-trifluoro-2-oxopropanoateRefChem:594533603-440-7Ethyl TrifluoropyruvateEthyl 3,3,3-trifluoropyruvateethyltrifluoropyruvateTrifluoropyruvic Acid Ethyl EsterMFCD001149353,3,3-Trifluoro-2-oxopropanoic Acid Ethyl Ester; Ethyl 2-Oxo-3,3,3-trifluoropropanoate; Ethyl 3,3,3-Trifluoropyruvate; Ethyl 3,3,3-Trifluoro-2-oxopropanoate; Ethyl Trifluoropyruvate;ethyl trifluorpyruvatePropanoic acid, 3,3,3-trifluoro-2-oxo-, ethyl ester

名称をさらに表示

トリフルオロピルビン酸エチル3,3,3-トリフルオロピルビン酸エチルトリフルオロピルビン酸エチルエステルトリフルオロピルビン酸エチル, 97%エチル 3,3,3-トリフルオロ-2-オキソプロパノアート2-オキソ-3,3,3-トリフルオロプロパン酸エチル2-オキソ-3,3,3-トリフルオロプロピオン酸エチル3,3,3-トリフルオロ-2-オキソプロパン酸エチル3,3,3-トリフルオロ-2-オキソプロピオン酸エチルE-TFPARARECHEM AL BI 13003,3,3-TrifluoropyruvateEthyltrifluoropyruvate98%ETHYL 3,3,3-TRIFLUORO-2-OThreefluorideethylpyruvateEthyl trifluoropyruvate 98%

ethyl-trifluoropyruvateSCHEMBL166910Ethyl 3,3,3 trifluoropyruvateDTXSID503719343,3,3-Trifluoropyruvate ethyl esterFD2022SBB088358AKOS005063330

データベース識別子

CAS: 13081-18-0
PubChem CID: 2737239
DTXSID: DTXSID50371934
EC Number: 603-440-7
Nikkaji: J856.684D

物性

構造計算による物性

XLogP: 1.5
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: 3
重原子数: 11
形式電荷: 0
複雑度: 172

物理化学的性質

沸点: 42 °C · 42 °C(lit.)
比重(密度): 1.283 g/mL · 1.283 g/mL at 25 °C (lit.)
蒸気圧: 12.49 hPa · 12.49hPa at 25℃
屈折率: 20 · n20/D 1.341(lit.)
闪点: 88 °F · 88 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: ジクロロメタンと混和します。
外見: 液体
色: 無色透明～淡黄色
BRN: 2087388 · 2087388
安定性: 湿気に敏感
InChI: InChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
InChIKey: KJHQVUNUOIEYSV-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=O)C(F)(F)F
LogP: -0.05 · -0.05
CAS データベース: 13081 · 13081-18-0(CAS DataBase Reference)

化学的性質

化学的特性Clear pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (85.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, 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 54 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17652

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (85.2%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (96.3%)

法規制情報

Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17652

安全データ

wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29183000
risk_code: 10-22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn,C,Xi
hazard_note: Corrosive
safety_code: 26-37/39-16
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用Ethyl Trifluoropyruvate is used as a reagent in the preparation of potential biologically active compounds such as in the highly enantioselective organocatalytic hydroxyalkylation of indoles .

一般的な説明Ethyl 3,3,3-trifluoropyruvate is a trifluoromethylated compound. Enantioselective Friedel–Crafts alkylation of simple phenols and indoles with ethyl 3,3,3-trifluoropyruvate under different reaction conditions have been reported.