Copper bis-3,5-diisopropylsalicylate - ≥98% , CAS No.21246-18-4

CAS: 21246-18-4 Cat. No.: C276480 Molecular Weight: 506.09 PubChem CID: 54689798

GRADE & PURITY ≥98%

Synonyms

Copper, bis(2-hydroxy-3,5-bis(1-methylethyl)benzoato-O(sup 1),O(sup 2))-, (SP-4-1)- | CCRIS 3282 | AKOS022170246 | Copper(II) bis(3,5-diisopropylsalicylate) | Bis(3,5-diisopropylsalicylato-(O,O))copper(II) | MS-9161 | J-013951 | SCHEMBL224232 | Copper, bi

Storage

Room temperature

Shipped In

Normal

Overview

Store at Room Temperature. The product can be stored for up to 12 months.

Specifications

Synonyms

Copper, bis(2-hydroxy-3, 5-bis(1-methylethyl)benzoato-O(sup 1), O(sup 2))-, (SP-4-1)- | CCRIS 3282 | AKOS022170246 | Copper(II) bis(3, 5-diisopropylsalicylate) | Bis(3, 5-diisopropylsalicylato-(O, O))copper(II) | MS-9161 | J-013951 | SCHEMBL224232 | Copper, bi

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.[Cu+2]
• IUPAC Name: copper;2-carboxy-4,6-di(propan-2-yl)phenolate
• InChIKey: TVBRFTMKVUPWQT-UHFFFAOYSA-L
• INCHI: 1S/2C13H18O3.Cu/c2*1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;/h2*5-8,14H,1-4H3,(H,15,16);/q;;+2/p-2
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.[Cu+2]
• PubChem CID: 54689798
• Molecular Weight: 506.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Phenylpropanes Cumenes Benzoic acids Benzoyl derivatives Phenoxides Phenols Vinylogous acids Carboxylic acid salts Carboxylic acids Organooxygen compounds Organic oxides Organic copper salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Salicylic acid - Benzoic acid - Cumene - Phenylpropane - Benzoyl - Phenol - Phenoxide - Vinylogous acid - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic transition metal salt - Organooxygen compound - Organic copper salt - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• 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: 506.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 505.165 Da
• Monoisotopic Mass: 505.165 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 248.000
• 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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