Tributyltin chloroacetate , CAS No.5847-52-9

CAS: 5847-52-9 Cat. No.: T930459 Molecular Weight: 383.540

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCC[Sn](CCCC)(CCCC)OC(=O)CCl
• IUPAC Name: tributylstannyl 2-chloroacetate
• InChIKey: VULBAORKCQWGGB-UHFFFAOYSA-M
• INCHI: 1S/3C4H9.C2H3ClO2.Sn/c3*1-3-4-2;3-1-2(4)5;/h3*1,3-4H2,2H3;1H2,(H,4,5);/q;;;;+1/p-1
• Molecular Weight: 383.540

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Trialkyltins Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides Organic cations
• Molecular Framework: Not available
• Substituents: Alpha-halocarboxylic acid - Carboxylic acid salt - Trialkyltin - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl chloride - Alkyl halide - Organotin compound - Organooxygen compound - Organometallic compound - Organochloride - Organic post-transition metal moeity - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
• 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: 383.540 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 384.088 Da
• Monoisotopic Mass: 384.088 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 200.000
• 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

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