3-(Bis(benzyloxy)phosphoryl)propanoic acid - ≥95% , CAS No.805243-04-3

CAS: 805243-04-3 Cat. No.: P732671 Peso molecular: 334.3 PubChem CID: 46223844

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 2

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)COP(=O)(CCC(=O)O)OCC2=CC=CC=C2
• IUPAC Name: 3-bis(phenylmethoxy)phosphorylpropanoic acid
• InChIKey: WCSXCHGBVSQCMB-UHFFFAOYSA-N
• INCHI: 1S/C17H19O5P/c18-17(19)11-12-23(20,21-13-15-7-3-1-4-8-15)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
• Isómeros SMILES: C1=CC=C(C=C1)COP(=O)(CCC(=O)O)OCC2=CC=CC=C2
• PubChem CID: 46223844
• Peso molecular: 334.3

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 Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dialkyl alkylphosphonate - Benzenoid - Phosphonic acid ester - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic 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

• Peso molecular: 334.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 334.097 Da
• Monoisotopic Mass: 334.097 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 374.000
• 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