Dibutyl Diethylcarbamoylphosphonate - ≥94% , CAS No.7439-69-2

CAS: 7439-69-2 Cat. No.: D694791 Molecular Weight: 293.34 PubChem CID: 81944

GRADE & PURITY ≥94%

Storage

Room temperature

Specifications

Specifications & Purity

≥94%

Storage

Room temperature

Purity

≥94%

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: CCCCOP(=O)(C(=O)N(CC)CC)OCCCC
• IUPAC Name: 1-dibutoxyphosphoryl-N,N-diethylformamide
• InChIKey: VIZPJAFCJKGFQB-UHFFFAOYSA-N
• INCHI: 1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3
• Isomeric SMILES: CCCCOP(=O)(C(=O)N(CC)CC)OCCCC
• PubChem CID: 81944
• Molecular Weight: 293.34

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: Phosphonic acid diesters
• Alternative Parents: Organic carbonic acids and derivatives Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Phosphonic acid diester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as phosphonic acid diesters. These are organophosphorus compounds containing a diester derivative of phosphonic acid, with the general structure ROP(=O)OR' (R,R' = organyl 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: 293.340 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 293.176 Da
• Monoisotopic Mass: 293.176 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 278.000
• 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