Ethyl 2,2-dibromodiethylphosphonoacetate - ≥97% , CAS No.28845-75-2

CAS: 28845-75-2 Cat. No.: E469030 Formula: C₈H₁₅Br₂O₅P Molecular Weight: 381.98 EC Number: 694-342-3

GRADE & PURITY ≥97%

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

Storage

Room temperature

Overview

Description

Coupling partner in Suzuki-Miyuara C-C bond formations

Specifications

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%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

Canonical Smiles

CCOC(=O)C(P(=O)(OCC)OCC)(Br)Br

IUPAC Name

ethyl 2,2-dibromo-2-diethoxyphosphorylacetate

InChIKey

XKZDOIGWQFLTMZ-UHFFFAOYSA-N

INCHI

1S/C8H15Br2O5P/c1-4-13-7(11)8(9,10)16(12,14-5-2)15-6-3/h4-6H2,1-3H3

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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Phosphonic acid diesters

• 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.

DOI: 10.1186/s13321-016-0174-y

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