Diethyl 1-Pyrrolidinemethylphosphonate - ≥95% , CAS No.51868-96-3

CAS: 51868-96-3 Cat. No.: D155170 Molecular Weight: 221.24 EC Number: 257-488-5

GRADE & PURITY ≥95%

Synonyms

AS-65413 | 1-PYRROLIDINOMETHYLPHOSPHONIC ACID DIETHYL ESTER | DTXSID50199832 | STL563201 | diethyl(pyrrolidin-1-ylmethyl)phosphonate | P1258 | 1-Pyrrolidinemethylphosphonic Acid Diethyl Ester | BCA86896 | EINECS 257-488-5 | AKOS015912545 | Diethyl 1-Pyrro

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-65413 | 1-PYRROLIDINOMETHYLPHOSPHONIC ACID DIETHYL ESTER | DTXSID50199832 | STL563201 | diethyl(pyrrolidin-1-ylmethyl)phosphonate | P1258 | 1-Pyrrolidinemethylphosphonic Acid Diethyl Ester | BCA86896 | EINECS 257-488-5 | AKOS015912545 | Diethyl 1-Pyrro

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488187338
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187338
• Canonical Smiles: CCOP(=O)(CN1CCCC1)OCC
• IUPAC Name: 1-(diethoxyphosphorylmethyl)pyrrolidine
• InChIKey: DOMZGECNJWVKAM-UHFFFAOYSA-N
• INCHI: 1S/C9H20NO3P/c1-3-12-14(11,13-4-2)9-10-7-5-6-8-10/h3-9H2,1-2H3
• Isomeric SMILES: CCOP(=O)(CN1CCCC1)OCC
• Molecular Weight: 221.24
• Reaxy-Rn: 1568834
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1568834&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 N-alkylpyrrolidines Azacyclic compounds Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dialkyl alkylphosphonate - N-alkylpyrrolidine - Phosphonic acid ester - Pyrrolidine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic 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: Moisture Sensitive
• Refractive Index: 1.45
• Flash Point(°F): 217.4 ℉(lit.)
• Flash Point(°C): 103°C(lit.)
• Molecular Weight: 221.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 221.118 Da
• Monoisotopic Mass: 221.118 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 194.000
• 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