Phosphonic acid, (2-phenylethenyl)- , CAS No.1707-08-0

CAS: 1707-08-0 Cat. No.: P1046006 Molecular Weight: 184.130 EC Number: EINECS254-180-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)/C=C/P(=O)(O)O
• IUPAC Name: [(E)-2-phenylethenyl]phosphonic acid
• InChIKey: PGKQTZHDCHKDQK-VOTSOKGWSA-N
• INCHI: 1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)/b7-6+
• Molecular Weight: 184.130

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Organic phosphonic acids Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Organophosphonic acid derivative - Organophosphonic acid - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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: 184.130 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 184.029 Da
• Monoisotopic Mass: 184.029 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Longfu Dai, Jian Liu, Deqiang Luo, Runpeng Liao, Da Li.  (2024)  Investigation of the adsorption mechanism of an eco-friendly surfactant LMAC on rutile surface: A novel insight.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.129484]

2. Weiwei Wang, Zhengyao Li, Weiyao Zhu, Shaochun Hou, Chunlei Guo.  (2024)  Unravelling the Flotation Performance of 1-Hydroxy-2-naphthyl hydroxamic Acid and Styrene Phosphonic Acid Collectors on Monazite Using Experiments and DFT Calculations.  MOLECULES,  29  (5): (1052).  [PMID:38474564] [10.3390/molecules29051052]