Ethyl 2,2-difluoro-3-hydroxypropanoate - ≥98% , CAS No.380-41-6

CAS: 380-41-6 Cat. No.: E1363045 分子式: C₅H₈F₂O₃ 分子量: 154.11 EC番号: 695-285-7 PubChem CID: 2758828

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: CCOC(=O)C(CO)(F)F
• IUPAC Name: ethyl 2,2-difluoro-3-hydroxypropanoate
• InChIKey: HHDADYBESRVMSN-UHFFFAOYSA-N
• INCHI: 1S/C5H8F2O3/c1-2-10-4(9)5(6,7)3-8/h8H,2-3H2,1H3
• 異性体SMILES: CCOC(=O)C(CO)(F)F
• PubChem CID: 2758828
• 分子量: 154.11

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: Alpha-halocarboxylic acid derivatives Fluorohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Fluorohydrin - Halohydrin - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Alkyl fluoride - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Organofluoride - Organooxygen compound - Primary alcohol - 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: 154.110 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 154.044 Da
• Monoisotopic Mass: 154.044 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 124.000
• 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