4-chloro-2-(1H-1,2,3-triazol-4-yl)phenol , CAS No.1378976-02-3

CAS: 1378976-02-3 Cat. No.: C1010096 Peso molecular: 195.600 Número EC: 979-788-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)C2=NNN=C2)O
• IUPAC Name: 4-chloro-2-(2H-triazol-4-yl)phenol
• InChIKey: NBDFMTBYKCBTSW-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClN3O/c9-5-1-2-8(13)6(3-5)7-4-10-12-11-7/h1-4,13H,(H,10,11,12)
• Peso molecular: 195.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,3-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,3-triazoles
• Alternative Parents: P-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,3-triazole - 4-halophenol - 4-chlorophenol - Chlorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic anion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.
• 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: 195.600 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.02 Da
• Monoisotopic Mass: 195.02 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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