Ethyl 2-(2-fluorophenyl)-2-oxoacetate - ≥95% , CAS No.1813-93-0

CAS: 1813-93-0 Cat. No.: E182246 分子式: C₁₀H₉FO₃ 分子量: 196.2

GRADE & PURITY ≥95%

Synonyms

MFCD09801420 | YMBISXZGELJNMH-UHFFFAOYSA-N | Benzeneacetic acid, 2-fluoro-alpha-oxo-, ethyl ester | ethyl(2-fluorophenyl)(oxo)acetate | FT-0682413 | (2-Fluorophenyl)-oxo-acetic acid ethyl ester | SCHEMBL2498608 | 2-Fluoro-oxo-benzeneacetic acid ethyl este

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

MFCD09801420 | YMBISXZGELJNMH-UHFFFAOYSA-N | Benzeneacetic acid, 2-fluoro-alpha-oxo-, ethyl ester | ethyl(2-fluorophenyl)(oxo)acetate | FT-0682413 | (2-Fluorophenyl)-oxo-acetic acid ethyl ester | SCHEMBL2498608 | 2-Fluoro-oxo-benzeneacetic acid ethyl este

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCOC(=O)C(=O)C1=CC=CC=C1F
• IUPAC Name: ethyl 2-(2-fluorophenyl)-2-oxoacetate
• InChIKey: YMBISXZGELJNMH-UHFFFAOYSA-N
• INCHI: 1S/C10H9FO3/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3
• 異性体SMILES: CCOC(=O)C(=O)C1=CC=CC=C1F
• 分子量: 196.2
• Reaxy-Rn: 2644118
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2644118&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Fluorobenzenes Aryl fluorides Alpha-keto acids and derivatives Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl ketone - Benzoyl - Halobenzene - Fluorobenzene - Alpha-keto acid - Aryl fluoride - Aryl halide - Keto acid - Vinylogous halide - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

化学的性質と物理的性質

• 分子量: 196.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.054 Da
• Monoisotopic Mass: 196.054 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1813-93-0, the molecular formula is C10H9FO3, and the molecular weight is 196.2 g/mol. InChIKey YMBISXZGELJNMH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.