Ethyl 5,5-difluoro-2-oxo-cyclohexanecarboxylate , CAS No.22515-17-9

CAS: 22515-17-9 Cat. No.: E168753 Fórmula: C₉H₁₂F₂O₃ Peso molecular: 206.19 Número CE: 997-542-1

Synonyms

EN300-396574 | SCHEMBL1700776 | SY322229 | ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate | ethyl 5,5-difluoro-2-oxocyclohexanecarboxylate | Ethyl 5,5-difluoro-2-oxo-cyclohexanecarboxylate | MFCD20492666 | AMY14746 | AS-43458 | AKOS007930913 | XAA51517

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EN300-396574 | SCHEMBL1700776 | SY322229 | ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate | ethyl 5,5-difluoro-2-oxocyclohexanecarboxylate | Ethyl 5,5-difluoro-2-oxo-cyclohexanecarboxylate | MFCD20492666 | AMY14746 | AS-43458 | AKOS007930913 | XAA51517

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)C1CC(CCC1=O)(F)F
• IUPAC Name: ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
• InChIKey: IYUYMCKYKODONH-UHFFFAOYSA-N
• INCHI: 1S/C9H12F2O3/c1-2-14-8(13)6-5-9(10,11)4-3-7(6)12/h6H,2-5H2,1H3
• SMILES isoméricas: CCOC(=O)C1CC(CCC1=O)(F)F
• Peso molecular: 206.19
• Reaxy-Rn: 3091819
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3091819&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
• 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

Propriedades químicas e físicas

• Peso molecular: 206.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 206.075 Da
• Monoisotopic Mass: 206.075 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

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 22515-17-9, the molecular formula is C9H12F2O3, and the molecular weight is 206.19 g/mol. InChIKey IYUYMCKYKODONH-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.