GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)CC2=CN=C(S2)N)Cl
• IUPAC Name: 5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-amine
• InChIKey: WXXIGOUTTGOBQI-UHFFFAOYSA-N
• INCHI: 1S/C10H8Cl2N2S/c11-7-1-2-9(12)6(3-7)4-8-5-14-10(13)15-8/h1-3,5H,4H2,(H2,13,14)
• Isómeros SMILES: C1=CC(=C(C=C1Cl)CC2=CN=C(S2)N)Cl
• PubChem CID: 717342
• Peso molecular: 259.149

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: 2,5-disubstituted thiazoles Aryl chlorides 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,4-dichlorobenzene - 2,5-disubstituted 1,3-thiazole - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Thiazole - Azole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 259.149 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 257.979 Da
• Monoisotopic Mass: 257.979 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 218.000
• 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