Ethyl Diphenylphosphonoacetate [Horner-Emmons Reagent] - ≥96% , CAS No.16139-79-0

CAS: 16139-79-0 Cat. No.: E156064 Molecular Weight: 320.28

GRADE & PURITY ≥96%

Synonyms

Diphenylphosphonoacetic Acid Ethyl Ester | Ethyl diphenylphosphono acetate | DTXSID40453612 | MFCD01321165 | ethyl (diphenoxyphosphoryl)acetate | Ethyl 2-diphenoxyphosphorylacetate | A883107 | Acetic acid, 2-(diphenoxyphosphinyl)-, ethyl ester | Ethyl 2-(

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Diphenylphosphonoacetic Acid Ethyl Ester | Ethyl diphenylphosphono acetate | DTXSID40453612 | MFCD01321165 | ethyl (diphenoxyphosphoryl)acetate | Ethyl 2-diphenoxyphosphorylacetate | A883107 | Acetic acid, 2-(diphenoxyphosphinyl)-, ethyl ester | Ethyl 2-(

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
• IUPAC Name: ethyl 2-diphenoxyphosphorylacetate
• InChIKey: UQMFCYBSUVRGNU-UHFFFAOYSA-N
• INCHI: 1S/C16H17O5P/c1-2-19-16(17)13-22(18,20-14-9-5-3-6-10-14)21-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
• Isomeric SMILES: CCOC(=O)CP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
• Molecular Weight: 320.28
• Reaxy-Rn: 7218094
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7218094&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxy compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Phosphonic acid diesters Phosphonic acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phosphonic acid diester - Phosphonic acid ester - Organophosphonic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy 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

• Sensitivity: heat sensitive
• Refractive Index: 1.53
• Boil Point(°C): 220 °C/3 mmHg
• Molecular Weight: 320.280 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 320.081 Da
• Monoisotopic Mass: 320.081 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 362.000
• 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