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Ethyl 2-chloro-4,4,4-trifluoroacetoacetate - 94%, high purity , CAS No.363-58-6
Basic Description
Synonyms
DTXSID60371884 | ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate | ethyl 2-chloro-4,4,4-trifluoro-3-oxobuta-noate | SY061817 | 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxo-butanoate | Ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate, AldrichCPR | EN300-73576 | Ethyl
Specifications & Purity
≥94%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Keto acids and derivatives
Subclass
Beta-keto acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Beta-keto acids and derivatives
Alternative Parents
Fatty acid esters 1,3-dicarbonyl compounds Alpha-halocarboxylic acid derivatives Alpha-chloroketones Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Beta-keto acid - Fatty acid ester - 1,3-dicarbonyl compound - Fatty acyl - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Alpha-haloketone - Alpha-chloroketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Carbonyl group - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organooxygen compound - Alkyl chloride - Hydrocarbon derivative - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto 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.
Names and Identifiers
IUPAC Name
ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate
INCHI
InChI=1S/C6H6ClF3O3/c1-2-13-5(12)3(7)4(11)6(8,9)10/h3H,2H2,1H3
InChIKey
YVWUNJVPOCYLIM-UHFFFAOYSA-N
Smiles
CCOC(=O)C(C(=O)C(F)(F)F)Cl
Isomeric SMILES
CCOC(=O)C(C(=O)C(F)(F)F)Cl
Molecular Weight
218.56
Beilstein
1787023
Reaxy-Rn
1787023
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1787023&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
218.560 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
217.996 Da
Monoisotopic Mass
217.996 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
214.000
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
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