GRADE & PURITY ≥95%

Synonyms

14214-31-4|2-Chloro-3-isothiocyanatopropene|2-Chloroallyl isothiocyanate|2-chloro-3-isothiocyanatoprop-1-ene|1-Propene,2-chloro-3-isothiocyanato-|2-Chloro-3-isothiocyanato-1-propene|ISOTHIOCYANIC ACID, 2-CHLOROALLYL ESTER|2-chloro-3-isothiocyanato-prop-1-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

14214-31-4 | 2-Chloro-3-isothiocyanatopropene | 2-Chloroallyl isothiocyanate | 2-chloro-3-isothiocyanatoprop-1-ene | 1-Propene, 2-chloro-3-isothiocyanato- | 2-Chloro-3-isothiocyanato-1-propene | ISOTHIOCYANIC ACID, 2-CHLOROALLYL ESTER | 2-chloro-3-isothiocyanato-prop-1-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488183025
• Sonrisas canónicas: C=C(CN=C=S)Cl
• IUPAC Name: 2-chloro-3-isothiocyanatoprop-1-ene
• InChIKey: DGBFPSVUFUDQNA-UHFFFAOYSA-N
• INCHI: 1S/C4H4ClNS/c1-4(5)2-6-3-7/h1-2H2
• Isómeros SMILES: C=C(CN=C=S)Cl
• Peso molecular: 133.6
• Reaxy-Rn: 1748580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1748580&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Isothiocyanates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanates
• Alternative Parents: Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=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

Propiedades químicas y físicas

• Peso molecular: 133.600 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 132.975 Da
• Monoisotopic Mass: 132.975 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 115.000
• 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