4,4,4-トリフルオロアセト酢酸エチル - ≥98% , CAS No.372-31-6

CAS: 372-31-6 Cat. No.: E109508 分子式: C₆H₇F₃O₃ 分子量: 184.11 Beilstein Registry Number: 608353 EC番号: 206-750-7

GRADE & PURITY ≥98%

Synonyms

ETFAA | 4,4,4-Trifluoroacetoacetic acid ethyl ester | Ethyl trifluoroacetoacetate | 4,4,4-trifluoro-3-oxobutanoic acid ethyl ester | Ethyl 4,4,4-trifluoro-3-oxobutanoate | Ethyl (trifluoroacetyl)acetate

Storage

Argon charged,Room temperature

Shipped In

ノーマル

概要

4,4,4-トリフルオロアセト酢酸エチル(ETFAA)は、エナンチオ純度のトリフルオロメチル官能基化生成物を合成するための一般的な試薬である。用途は以下の通り：

- ETFAAから誘導されるキラルCF3-オキサゾリジンからの(S)-および(R)-α-トリフルオロメチル-アスパラギン酸およびα-トリフルオロメチル-セリンの合成。

- トリフルオロメチル-β-アミノ酸誘導体のエナンチオピュア合成。

- (R)-フェニルグリシノールとETFAAを縮合して得られるオキサゾリジン中間体からの(2R)-2-トリフルオロメチル-2-カルボキシアゼチジン、(R)-および(S)-トリフルオロメチルホモセリンの合成。

Specifications

同義語

ETFAA | 4,4,4-Trifluoroacetoacetic acid ethyl ester | Ethyl trifluoroacetoacetate | 4,4,4-trifluoro-3-oxobutanoic acid ethyl ester | Ethyl 4,4,4-trifluoro-3-oxobutanoate | Ethyl (trifluoroacetyl)acetate

仕様と純度

≥98%

保管条件

Argon charged,Room temperature

入荷

ノーマル

純度

≥98%

名前と識別子

• パブケム・シド: 488184012
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488184012
• カノニカル・スマイル: CCOC(=O)CC(=O)C(F)(F)F
• IUPAC Name: ethyl 4,4,4-trifluoro-3-oxobutanoate
• InChIKey: OCJKUQIPRNZDTK-UHFFFAOYSA-N
• INCHI: 1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
• 異性体SMILES: CCOC(=O)CC(=O)C(F)(F)F
• WGKドイツ: 2
• UN番号: 3272
• 分子量: 184.11
• Beilstein: 608353
• Reaxy-Rn: 608353
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608353&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters 1,3-dicarbonyl compounds Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organofluoride - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

作用メカニズム

化学的性質と物理的性質

• 溶解度: Miscible with water, ethanol, benzene and organic solvents.
• 感度: Moisture sensitive
• 屈折率: 1.375-1.378
• 引火点（°F）: 100.4 °F
• 引火点（°C）: 38℃
• 沸点（°C）: 129-130°C
• 融点（°C）: -39°C
• 分子量: 184.110 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 184.035 Da
• Monoisotopic Mass: 184.035 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1