Lawesson reagent - ≥97% , CAS No.19172-47-5

CAS: 19172-47-5 Cat. No.: L101823 Molecular Weight: 404.47 Beilstein Registry Number: 1024888 EC Number: 242-855-4

GRADE & PURITY ≥97%

Synonyms

2,4-Di(4-methoxyphenyl)-1,3,2lambda5,4lambda5-dithiadiphosphetane-2,4-dithione | A813513 | Choline salt with theophylline (1:1) | Homochlorcyclizine hydrochloride [JAN] | CHEBI:50156 | 2,4-bis(4- methoxyphenyl)-1,3-dithia-2,4-diphosphetane-2,4-disulfide |

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

Thiation reagent used to generate tropothione in situ at room temperature and trapping it with dieneophiles.
Sulfurating Reagent,Thiation reagent used recently to generate tropothione in situ at room temperature and trapping it with dieneophiles.

Specifications

Synonyms

2, 4-Di(4-methoxyphenyl)-1, 3, 2lambda5, 4lambda5-dithiadiphosphetane-2, 4-dithione | A813513 | Choline salt with theophylline (1:1) | Homochlorcyclizine hydrochloride [JAN] | CHEBI:50156 | 2, 4-bis(4- methoxyphenyl)-1, 3-dithia-2, 4-diphosphetane-2, 4-disulfide |

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)P2(=S)SP(=S)(S2)C3=CC=C(C=C3)OC
• IUPAC Name: 2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane
• InChIKey: CFHGBZLNZZVTAY-UHFFFAOYSA-N
• INCHI: 1S/C14H14O2P2S4/c1-15-11-3-7-13(8-4-11)17(19)21-18(20,22-17)14-9-5-12(16-2)6-10-14/h3-10H,1-2H3
• Isomeric SMILES: COC1=CC=C(C=C1)P2(=S)SP(=S)(S2)C3=CC=C(C=C3)OC
• WGK Germany: 3
• UN Number: 3134
• Packing Group: II
• Molecular Weight: 404.47
• Beilstein: 1024888
• Reaxy-Rn: 1024888
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1024888&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Organothiophosphorus compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Organothiophosphorus compound - Ether - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Solubility: Insoluble in water.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 228-230°C
• Molecular Weight: 404.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 403.935 Da
• Monoisotopic Mass: 403.935 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 425.000
• 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

References

1. Liu Shikun, Zhang Lili, Gao Jigang, Zhou Jie.  (2013)  Synthesis and Analytical Application of a Novel Fluorescent Hg2+ Probe 3′, 6′-Bis(Diethylamino)-2-((2,4-Dimethoxybenzylidene)Amino)Spiro[Isoindoline-1,9′-Xanthene]-3-Thione.  JOURNAL OF FLUORESCENCE,  23  (5): (989-996).  [PMID:23657472] [10.1007/s10895-013-1225-7]

2. Jiayue Zhou, Dong Li, Yanqun Xu, Xiaochen Zhang, Lei Wang, Lin Zhou, Liang Zou, Zisheng Luo.  (2024)  Biomolecule-functionalized polydiacetylene assembly for visual and on-site sensing of (E)-2-hexenal in fruits.  JOURNAL OF FOOD SCIENCE,  89  (12): (9271-9282).  [PMID:39674853] [10.1111/1750-3841.17395]