Ethyl 4-Fluorophenylglyoxylate , CAS No.1813-94-1

CAS: 1813-94-1 Cat. No.: E345031 分子式: C₁₀H₉FO₃ 分子量: 196.18 EC番号: 674-992-4

Synonyms

Benzeneacetic acid, 4-fluoro-alpha-oxo-, ethyl ester | J-802200 | PS-6560 | DTXSID40446044 | 4-Fluoro-alpha-oxobenzeneacetic Acid Ethyl Ester | Ethyl 4-fluorobenzoylformate | MFCD01319617 | Ethyl 4-fluorophenylglyoxylate | RFKIEIUHZZILBI-UHFFFAOYSA-N | 4-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

Benzeneacetic acid, 4-fluoro-alpha-oxo-, ethyl ester | J-802200 | PS-6560 | DTXSID40446044 | 4-Fluoro-alpha-oxobenzeneacetic Acid Ethyl Ester | Ethyl 4-fluorobenzoylformate | MFCD01319617 | Ethyl 4-fluorophenylglyoxylate | RFKIEIUHZZILBI-UHFFFAOYSA-N | 4-

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

カノニカル・スマイル

CCOC(=O)C(=O)C1=CC=C(C=C1)F

IUPAC Name

ethyl 2-(4-fluorophenyl)-2-oxoacetate

InChIKey

RFKIEIUHZZILBI-UHFFFAOYSA-N

INCHI

1S/C10H9FO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3

異性体SMILES

CCOC(=O)C(=O)C1=CC=C(C=C1)F

分子量

196.18

Reaxy-Rn

2641917

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2641917&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 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 - 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: 219.000
• 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