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Ethyl 2,2-dibromodiethylphosphonoacetate - 97%, high purity , CAS No.28845-75-2
Basic Description
Synonyms
Acetic acid, dibromo(diethoxyphosphinyl)-, ethyl ester | Triethyldibromophosphonoacetate | AKOS017343313 | ETHYL 2,2-DIBROMO-2-(DIETHOXYPHOSPHORYL)ACETATE | SCHEMBL9770315 | ethyl 2,2-dibromo-2-diethoxyphosphorylacetate | ethyl 2,2-dibromo-2-diethoxyphosp
Specifications & Purity
≥97%
Product Description
Description
Coupling partner in Suzuki-Miyuara C-C bond formations
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Subclass
Phosphonic acid diesters
Intermediate Tree Nodes
Not available
Direct Parent
Dialkyl alkylphosphonates
Alternative Parents
Phosphonic acid esters Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organophosphorus compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Dialkyl alkylphosphonate - Phosphonic acid ester - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organophosphorus compound - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl bromide - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as dialkyl alkylphosphonates. These are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl group.
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 2,2-dibromo-2-diethoxyphosphorylacetate
INCHI
InChI=1S/C8H15Br2O5P/c1-4-13-7(11)8(9,10)16(12,14-5-2)15-6-3/h4-6H2,1-3H3
InChIKey
XKZDOIGWQFLTMZ-UHFFFAOYSA-N
Smiles
CCOC(=O)C(P(=O)(OCC)OCC)(Br)Br
Isomeric SMILES
CCOC(=O)C(P(=O)(OCC)OCC)(Br)Br
Molecular Weight
381.98
Reaxy-Rn
2114232
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2114232&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
381.980 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
8
Exact Mass
381.9 Da
Monoisotopic Mass
379.902 Da
Topological Polar Surface Area
61.800 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
272.000
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
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