Ethyl trifluoroacetate (HCID 9794)

概要

TRIFLUOROACETIC ACID ETHYL ESTER is an organohalogen compound. It is functionally related to a carboxylic acid.

名称と識別子

優先名称: Ethyl trifluoroacetate
IUPAC: ethyl 2,2,2-trifluoroacetate
現地名: トリフルオロ酢酸エチル
英語名: Ethyl trifluoroacetate
分子式: C4H5F3O2
分子量: 142.08

名称と別名

ETHYL TRIFLUOROACETATEethyl 2,2,2-trifluoroacetateTrifluoroacetic acid ethyl esterAcetic acid, trifluoro-, ethyl esterEthyl trifluoroethanoateTrifluoroacetic acid, ethyl esterDTXSID8041959UNII-A6TZK6X11XA6TZK6X11XETHYL PERFLUOROACETATEAcetic acid, 2,2,2-trifluoro-, ethyl esterEthyl ester of Trifluoroacetic acid

名称をさらに表示

トリフルオロ酢酸エチルエチル=トリフルオロアセタートペルフルオロ酢酸エチル2,2,2-トリフルオロ酢酸エチルトリフルオロ酢酸エチルエステルETFATFAETRARECHEM AL BI 0416Ethyltrifluoracetat2,2,2-Trifluoroacetic acid ethyl estercb1020fd06h11

EINECS 206-851-6CF3COOC2H5NSC 220215NSC-220215AI3-52221DTXCID6021959EC 206-851-6ETHYL .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROACETATE

データベース識別子

CAS: 383-63-1
PubChem CID: 9794
DTXSID: DTXSID8041959
ChEMBL: CHEMBL3185188
ChEBI: CHEBI:192463
UNII: A6TZK6X11X
EC Number: 206-851-6
Nikkaji: J139.766D

物性

構造計算による物性

XLogP: 1.2
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 107

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Esters

PFAS · 2 件

PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

Vapor Pressure196.0 [mmHg]

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: -78 °C · -78 °C
沸点: 60 · 60-62 °C(lit.)
比重(密度): 1.194 g/mL · 1.194 g/mL at 25 °C(lit.)
蒸気圧: 18.5 kPa · 18.5kPa at 20℃
屈折率: 20 · n20/D 1.307(lit.)
闪点: 30 °F · 30 °F
貯蔵温度: 2 · 2-8°C
溶解性: 4 g/リットル · 4g/リットル
外見: 液体
酸解離定数(Pka): 0.43 · 0.43[at 20 ℃]
比重: 1.194 · 1.194
色: クリア
PH: 4 · 4 (4g/l, H2O, 20℃)
水溶解度: 加水分解
BRN: 1761411 · 1761411
Henry's Law Constant: 8.9 · 8.9×10-4 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
安定性: Hygroscopic, Moisture Sensitive, Volatile
InChI: 1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKey: STSCVKRWJPWALQ-UHFFFAOYSA-N
SMILES: CCOC(=O)C(F)(F)F
LogP: 0.79 · 0.79-1.032 at 25℃
CAS データベース: 383 · 383-63-1(CAS DataBase Reference)
NISTの化学物質情報: Acetic acid, trifluoro-, ethyl ester(383-63-1)
EPAの化学物質情報: Ethyl trifluoroacetate (383-63-1)

化学的性質

化学的特性Colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (99.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 191 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 06-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10724

Ethyl trifluoroacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant that may cause serious eye injury; Harmful by ingestion; [Sigma-Aldrich MSDS] See Sodium fluoroacetate. See Butyl trifluoroacetate. See Methyl trifluoroacetate.

Hazard Classes and CategoriesFlam. Liq. 2 (99.5%)

安全データ

wgk: 1
tsca: TSCA listed
ridadr: UN 1993 3/PG 2
hs_code: 29159080
risk_code: 11-22-37/38-41-34
化審法: (2)-3532
消防法: 危-4-1-II
hazard_code: F,Xn,C
hazard_note: Flammable/Corrosive
safety_code: 9-16-26-36/39-45-36/37/39
hazard_class: 3
packing_group: II
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2,2,2-trifluoro-, ethyl ester: ACTIVE

応用分野

用途有機合成原料。

使用Ethyl Trifluoroacetate is an intermediate used in the synthesis of various pharmaceutically active molecules and agricultural products. Ethyl Trifluoroacetate is also useful for the preparation of tri fluoroacylated compounds.

調製方法 · 2 件

製造方法Trifluoroacetic acid and ethanol were used as starting materials with strong-acid cation exchange resin as catalysts at 40 ~ 50 she℃. Add ethanol drop and temperature rising reflux divides the mixture of water and ethanol. After that, collect the mix of thick product ethanol and Ethyl trifluoroacetate. The crude product collected is added a small amount of water, and layering can obtain a content of more than 99.5%. The qualified product Ethyl trifluoroacetate, whose moisture is less than 0.1%, yields more than 95%.

純化方法Fractionate it through a long Vigreux column (p 11). IR has max at 1800 (CO2) and 1000 (OCO) cm-1 [Fuson et al. J Chem Phys 20 1627 1952, Bergman J Org Chem 23 476 1958]. [Beilstein 2 IV 463.]