Methyl Diethylphosphonoacetate - ≥96%(GC) , CAS No.1067-74-9

CAS: 1067-74-9 Cat. No.: M158514 Fórmula: C₇H₁₅O₅P Peso molecular: 210.17 Beilstein Registry Number: 1782400 Número EC: 213-938-2

GRADE & PURITY ≥96%(GC)

Synonyms

[(Methoxycarbonyl)methyl]phosphonic acid diethyl ester | EINECS 213-938-2 | (Methoxycarbonylmethyl) diethoxyphosphine oxide | Methyl (diethoxyphosphoryl)acetate # | A801502 | methyl (diethylphosphono)acetate | Diethylphosphonoacetic Acid Methyl Ester | AM

Storage

Room temperature

Shipped In

Normal

Descripción general

Itis used for Synthesis of branches allylic fluorides， Regioselective Diels-Alder reactions to yield antibiotic building blocks，Substituted thiophenes and furans synthesis for treatment of type 2 diabetes，Stereoselective Diels-Alder cycloaddition reactions， Synthesis of pyridone alkaloids with neuritogenic activity， Modification of botulinum neurotoxin serotype A protease inhibitors，Synthesis of immunosuppressive cyclopentanediol derivatives。

Specifications

Sinónimos

[(Methoxycarbonyl)methyl]phosphonic acid diethyl ester | EINECS 213-938-2 | (Methoxycarbonylmethyl) diethoxyphosphine oxide | Methyl (diethoxyphosphoryl)acetate # | A801502 | methyl (diethylphosphono)acetate | Diethylphosphonoacetic Acid Methyl Ester | AM

Especificaciones y pureza

≥96%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%(GC)

Nombres e identificadores

Pubchem Sid

488183734

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183734

Sonrisas canónicas

CCOP(=O)(CC(=O)OC)OCC

IUPAC Name

methyl 2-diethoxyphosphorylacetate

InChIKey

CTSAXXHOGZNKJR-UHFFFAOYSA-N

INCHI

1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3

Isómeros SMILES

CCOP(=O)(CC(=O)OC)OCC

WGK Alemania

3

Peso molecular

210.17

Beilstein

1782400

Reaxy-Rn

1782397

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1782397&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl alkylphosphonates
• Alternative Parents: Phosphonic acid esters Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.43
• Punto de inflamación (°F): 230 °F
• Punto de inflamación (°C): 110 °C
• Punto de ebullición (°C): 129 °C/9 mmHg
• Peso molecular: 210.160 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 210.066 Da
• Monoisotopic Mass: 210.066 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• 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