Ethyl 1-fluoro-2-oxocyclohexanecarboxylate - ≥95% , CAS No.1578-70-7

CAS: 1578-70-7 Cat. No.: E1055843 Summenformel: C₉H₁₃FO₃ Molekulargewicht: 188.198 PubChem CID: 10921276

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1(CCCCC1=O)F
• IUPAC Name: ethyl 1-fluoro-2-oxocyclohexane-1-carboxylate
• InChIKey: WBRNDLRGLOAFCQ-UHFFFAOYSA-N
• INCHI: 1S/C9H13FO3/c1-2-13-8(12)9(10)6-4-3-5-7(9)11/h2-6H2,1H3
• Isomere SMILES: CCOC(=O)C1(CCCCC1=O)F
• PubChem CID: 10921276
• Molekulargewicht: 188.198

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-haloketones
• Alternative Parents: Alpha-halocarboxylic acid derivatives Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-haloketone - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Cyclic 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
• Beschreibung: This compound belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 188.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 188.085 Da
• Monoisotopic Mass: 188.085 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• 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