Ethyl 3-(Dimethylamino)-3-ethoxy-2,2-difluoropropionate - ≥98% , CAS No.141546-96-5

CAS: 141546-96-5 Cat. No.: E156463 Molecular Weight: 225.24

GRADE & PURITY ≥98%

Synonyms

J-007514 | DTXSID20374356 | ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate | FT-0643328 | T70265 | 3-(DIMETHYLAMINO)-3-ETHOXY-2,2-DIFLUOROPROPIONICACIDETHYLESTER | 3-(Dimethylamino)-3-ethoxy-2,2-difluoropropionic Acid Ethyl Ester | WQKRWROIDBGNCS

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

J-007514 | DTXSID20374356 | ethyl 3-(dimethylamino)-3-ethoxy-2, 2-difluoropropanoate | FT-0643328 | T70265 | 3-(DIMETHYLAMINO)-3-ETHOXY-2, 2-DIFLUOROPROPIONICACIDETHYLESTER | 3-(Dimethylamino)-3-ethoxy-2, 2-difluoropropionic Acid Ethyl Ester | WQKRWROIDBGNCS

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

• Pubchem Sid: 504761532
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761532
• Canonical Smiles: CCOC(C(C(=O)OCC)(F)F)N(C)C
• IUPAC Name: ethyl 3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
• InChIKey: WQKRWROIDBGNCS-UHFFFAOYSA-N
• INCHI: 1S/C9H17F2NO3/c1-5-14-7(12(3)4)9(10,11)8(13)15-6-2/h7H,5-6H2,1-4H3
• Isomeric SMILES: CCOC(C(C(=O)OCC)(F)F)N(C)C
• Molecular Weight: 225.24
• Reaxy-Rn: 4862449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4862449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acid derivatives
• Alternative Parents: Hemiaminals Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Hemiaminal - Monocarboxylic acid or derivatives - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha 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
• Boil Point(°C): 62°C/7mmHg
• Molecular Weight: 225.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 225.118 Da
• Monoisotopic Mass: 225.118 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 210.000
• 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