Iron(III) Diethyldithiocarbamate - ≥95%(T) , CAS No.13963-59-2

CAS: 13963-59-2 Cat. No.: I157597 Molecular Weight: 500.63 PubChem CID: 84123

GRADE & PURITY ≥95%(T)

Synonyms

5Q2Y3B3BSF | Diethyldithiocarbamic Acid Ferric Salt | Iron, tris(diethyldithiocarbamato)- | Tris(diethyldithiocarbamato)iron | EINECS 237-743-7 | Iron, tris(diethylcarbamodithioato-S,S')-, (OC-6-11)- | Iron(III) diethyldithiocarbamate | FT-0730271 | Iron

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5Q2Y3B3BSF | Diethyldithiocarbamic Acid Ferric Salt | Iron, tris(diethyldithiocarbamato)- | Tris(diethyldithiocarbamato)iron | EINECS 237-743-7 | Iron, tris(diethylcarbamodithioato-S, S')-, (OC-6-11)- | Iron(III) diethyldithiocarbamate | FT-0730271 | Iron

Specifications & Purity

≥95%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Pubchem Sid: 504755740
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755740
• Canonical Smiles: CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Fe+3]
• IUPAC Name: N,N-diethylcarbamodithioate;iron(3+)
• InChIKey: WGPCJVLKOFIRMS-UHFFFAOYSA-K
• INCHI: 1S/3C5H11NS2.Fe/c3*1-3-6(4-2)5(7)8;/h3*3-4H2,1-2H3,(H,7,8);/q;;;+3/p-3
• Isomeric SMILES: CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Fe+3]
• RTECS: NO8720000
• PubChem CID: 84123
• Molecular Weight: 500.63
• Reaxy-Rn: 15577485

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic salts
    • Class Organic metal salts
      • Subclass Organic transition metal salts

• Kingdom: Organic compounds
• Superclass: Organic salts
• Class: Organic metal salts
• Subclass: Organic transition metal salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic transition metal salts
• Alternative Parents: Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Organic transition metal salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic transition metal salts. These are organic salt compounds containing a transition metal atom in its ionic form.
• 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: Slightly soluble in Chloroform
• Molecular Weight: 500.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 500.011 Da
• Monoisotopic Mass: 500.011 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 73.000
• 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: 4

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