Cu(OTs)₂ - ≥95% , CAS No.7144-37-8

CAS: 7144-37-8 Cat. No.: C463484 Formula: C₁₄H₁₄CuO₆S₂ Molecular Weight: 405.93 EC Number: 230-450-5

GRADE & PURITY ≥95%

Synonyms

E74900 | Copper(II)tosylate | Benzenesulfonic acid, 4-methyl-, copper(2+) salt | Copper(II) tosylate | NSC 54225 | Copper bis(4-toluenesulfonate) | SCHEMBL209067 | AKOS040767394 | Benzenesulfonic acid, 4-methyl-, copper(2+) salt (2:1) | DTXSID7064570 | EI

Storage

Room temperature

Overview

Description

Copper(II) tosylate is a copper (II) catalyst used for a variety of transformations, including Mannich condensation, Friedel-Crafts reaction, and Henry reaction.

Specifications

Synonyms

E74900 | Copper(II)tosylate | Benzenesulfonic acid, 4-methyl-, copper(2+) salt | Copper(II) tosylate | NSC 54225 | Copper bis(4-toluenesulfonate) | SCHEMBL209067 | AKOS040767394 | Benzenesulfonic acid, 4-methyl-, copper(2+) salt (2:1) | DTXSID7064570 | EI

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].[Cu+2]

IUPAC Name

copper;4-methylbenzenesulfonate

InChIKey

MRYMYQPDGZIGDM-UHFFFAOYSA-L

INCHI

1S/2C7H8O3S.Cu/c2*1-6-2-4-7(5-3-6)11(8,9)10;/h2*2-5H,1H3,(H,8,9,10);/q;;+2/p-2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].[Cu+2]

Molecular Weight

405.93

Reaxy-Rn

8513333

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8513333&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic oxides Organic copper salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic transition metal salt - Organic oxide - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic copper salt - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 405.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 404.953 Da
• Monoisotopic Mass: 404.953 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 193.000
• 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: 3

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