Diethyl(hydroxymethyl)phosphonate - ≥97% , CAS No.3084-40-0

CAS: 3084-40-0 Cat. No.: D122952 Formula: C₅H₁₃O₄P Molecular Weight: 168.13 Beilstein Registry Number: 1(3)2586 EC Number: 221-391-6

GRADE & PURITY ≥97%

Synonyms

diethyl hydroxymethanephosphonate | EN300-258561 | A820643 | (Hydroxymethyl)phosphonic acid, diethyl ester | hydroxymethyl-phosphonic acid diethyl ester | hydroxymethylphosphonic acid diethylester | NR74SN9XT3 | A842986 | (Hydroxymethyl)phosphonic Acid Di

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Reactant for synthesis of: . α And β-dialkoxyphosphoryl isothiocyanate used in antiproliferative studies . Dendritic polyglycerol anions for L-selectin inhibition .Phosphonates for anti-HIV-1 activity .Homo and copolymers of phosphonated norbornenes Involved in studies of FBPase inhibition by phosphonic acid-containing thaizoles Reactant for Mitsunobu reactions

Specifications

Synonyms

diethyl hydroxymethanephosphonate | EN300-258561 | A820643 | (Hydroxymethyl)phosphonic acid, diethyl ester | hydroxymethyl-phosphonic acid diethyl ester | hydroxymethylphosphonic acid diethylester | NR74SN9XT3 | A842986 | (Hydroxymethyl)phosphonic Acid Di

Specifications & Purity

≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528774725
• Canonical Smiles: CCOP(=O)(CO)OCC
• IUPAC Name: diethoxyphosphorylmethanol
• InChIKey: RWIGWWBLTJLKMK-UHFFFAOYSA-N
• INCHI: 1S/C5H13O4P/c1-3-8-10(7,5-6)9-4-2/h6H,3-5H2,1-2H3
• Isomeric SMILES: CCOP(=O)(CO)OCC
• WGK Germany: 3
• Molecular Weight: 168.13
• Beilstein: 1(3)2586
• Reaxy-Rn: 1812050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1812050&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 Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid ester - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - 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

• Sensitivity: Under Inert Atmosphere
• x_refractive_index: 1.444
• x_flash_point_drop_fahrenheit: >235.4 °F
• x_flash_point_drop_centigrade: 110°(230°F)
• x_boil_point_char: 105°C/0.2mmHg
• Molecular Weight: 168.130 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 168.055 Da
• Monoisotopic Mass: 168.055 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 115.000
• 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

References

1. Wang Xie, Biwu Wang, Yuan Liu, Qi Wang, Zhongqiang Yang.  (2020)  Flame retardancy of a novel high transparent poly(methyl methacrylate) modified with phosphorus-containing compound.  REACTIVE & FUNCTIONAL POLYMERS,      [PMID:] [10.1016/j.reactfunctpolym.2020.104631]