Ethyl 3-Ethoxy-2,2-difluoro-3-hydroxypropionate - ≥98% , CAS No.141546-97-6

CAS: 141546-97-6 Cat. No.: E156459 Molecular Weight: 198.17

GRADE & PURITY ≥98%

Synonyms

T71760 | AKOS006228546 | SB83874 | FT-0643329 | 4-HYDROXY-4-METHYL-BIPHENYL-3-CARBOXYLICACID | E0547 | Ethyl 3-Ethoxy-2,2-difluoro-3-hydroxypropionate | J-007515 | DCDGEVPPIDIMON-UHFFFAOYSA-N | 3-Ethoxy-2,2-difluoro-3-hydroxypropionic Acid Ethyl Ester | e

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

T71760 | AKOS006228546 | SB83874 | FT-0643329 | 4-HYDROXY-4-METHYL-BIPHENYL-3-CARBOXYLICACID | E0547 | Ethyl 3-Ethoxy-2, 2-difluoro-3-hydroxypropionate | J-007515 | DCDGEVPPIDIMON-UHFFFAOYSA-N | 3-Ethoxy-2, 2-difluoro-3-hydroxypropionic Acid Ethyl Ester | e

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(C(C(=O)OCC)(F)F)O
• IUPAC Name: ethyl 3-ethoxy-2,2-difluoro-3-hydroxypropanoate
• InChIKey: DCDGEVPPIDIMON-UHFFFAOYSA-N
• INCHI: 1S/C7H12F2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h5,10H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(C(C(=O)OCC)(F)F)O
• Molecular Weight: 198.17
• Reaxy-Rn: 5331131
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5331131&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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 Hemiacetals 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 - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Fluorohydrin - Halohydrin - Hemiacetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Organooxygen compound - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Refractive Index: 1.4
• Molecular Weight: 198.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 198.07 Da
• Monoisotopic Mass: 198.07 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 172.000
• 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