N-Methyl-N-(3-(trifluoromethyl)phenyl)carbamothiol chloride , CAS No.83508-62-7

CAS: 83508-62-7 Cat. No.: N965587 EC Number: 671-404-8 PubChem CID: 2760121

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C1=CC=CC(=C1)C(F)(F)F)C(=S)Cl
• IUPAC Name: N-methyl-N-[3-(trifluoromethyl)phenyl]carbamothioyl chloride
• InChIKey: VOXCSWSUZAYCOQ-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClF3NS/c1-14(8(10)15)7-4-2-3-6(5-7)9(11,12)13/h2-5H,1H3
• Isomeric SMILES: CN(C1=CC=CC(=C1)C(F)(F)F)C(=S)Cl
• Alternate CAS: 83508-62-7
• PubChem CID: 2760121

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Thiocarbamic acid halides Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Thiocarbamic acid halide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 253.670 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 252.994 Da
• Monoisotopic Mass: 252.994 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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