Ethyl 3，3，3-trifluoro-DL-lactate - ≥95% , CAS No.94726-00-8

CAS: 94726-00-8 Cat. No.: E700334 Peso molecular: 172.103 Número EC: 674-901-8 PubChem CID: 2758935

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(C(F)(F)F)O
• IUPAC Name: ethyl 3,3,3-trifluoro-2-hydroxypropanoate
• InChIKey: SWCOLXVCLKJGEA-UHFFFAOYSA-N
• INCHI: 1S/C5H7F3O3/c1-2-11-4(10)3(9)5(6,7)8/h3,9H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C(C(F)(F)F)O
• PubChem CID: 2758935
• Peso molecular: 172.103

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Clase Halohydrins
      • Subclass Fluorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Halohydrins
• Subclass: Fluorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorohydrins
• Alternative Parents: Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Fluorohydrin - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Carbonyl group - Alkyl halide - Alkyl fluoride - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 172.100 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 172.035 Da
• Monoisotopic Mass: 172.035 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 142.000
• 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