Trichloroethanecarbonyl isothiocyanate , CAS No.15146-49-3

CAS: 15146-49-3 Cat. No.: T970445 Molecular Weight: 204.500 EC Number: 821-834-9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(=NC(=O)C(Cl)(Cl)Cl)=S
• IUPAC Name: 2,2,2-trichloroacetyl isothiocyanate
• InChIKey: NUJKKNIHJVAYQZ-UHFFFAOYSA-N
• INCHI: 1S/C3Cl3NOS/c4-3(5,6)2(8)7-1-9
• Molecular Weight: 204.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothiocyanates
      • Subclass Isothiocyanate acids

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Isothiocyanates
• Subclass: Isothiocyanate acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanate acids
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate acid - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiocyanate acids. These are acidic derivatives of isothiocyanates with the general formula RC(=O)N=C=S.
• 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: 204.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 202.877 Da
• Monoisotopic Mass: 202.877 Da
• Topological Polar Surface Area: 61.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 168.000
• 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