Dimethyl methoxy(phenyl)methylphosphonate , CAS No.62456-45-5

CAS: 62456-45-5 Cat. No.: D929015 Molecular Weight: 230.2 PubChem CID: 3822844

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(C1=CC=CC=C1)P(=O)(OC)OC
• IUPAC Name: [dimethoxyphosphoryl(methoxy)methyl]benzene
• InChIKey: VCFQVZPOBWHIHB-UHFFFAOYSA-N
• INCHI: 1S/C10H15O4P/c1-12-10(15(11,13-2)14-3)9-7-5-4-6-8-9/h4-8,10H,1-3H3
• Isomeric SMILES: COC(C1=CC=CC=C1)P(=O)(OC)OC
• PubChem CID: 3822844
• Molecular Weight: 230.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Dialkyl alkylphosphonates Phosphonic acid esters Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Dialkyl alkylphosphonate - Phosphonic acid diester - Phosphonic acid ester - Organophosphonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 230.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 230.071 Da
• Monoisotopic Mass: 230.071 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1