Ethyl 2,2-difluoro-3-hydroxybutanoate - ≥95% , CAS No.321942-91-0

CAS: 321942-91-0 Cat. No.: E1275016 分子式: C₆H₁₀F₂O₃ 分子量: 168.14 EC番号: 100-031-0

グレード＆純度 ≥95%

Storage

Room temperature

Shipped In

Normal

仕様

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(C(C)O)(F)F

IUPAC Name

ethyl 2,2-difluoro-3-hydroxybutanoate

InChIKey

ONGVAFSENCMVGI-UHFFFAOYSA-N

INCHI

1S/C6H10F2O3/c1-3-11-5(10)6(7,8)4(2)9/h4,9H,3H2,1-2H3

分子量

168.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Alpha-halocarboxylic acid derivatives Secondary alcohols Fluorohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid ester - Fatty acyl - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Secondary alcohol - Fluorohydrin - Halohydrin - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl halide - Alkyl fluoride - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl 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

化学的性質と物理的性質

• 分子量: 168.140 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 168.06 Da
• Monoisotopic Mass: 168.06 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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