1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylic acid - ≥95% , CAS No.1152866-69-7

CAS: 1152866-69-7 Cat. No.: D1295913 Peso molecular: 257.07 Número EC: 888-874-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)Cl)N2C=C(C=N2)C(=O)O
• IUPAC Name: 1-(2,4-dichlorophenyl)pyrazole-4-carboxylic acid
• InChIKey: KTVDXAMDPPHMCX-UHFFFAOYSA-N
• INCHI: 1S/C10H6Cl2N2O2/c11-7-1-2-9(8(12)3-7)14-5-6(4-13-14)10(15)16/h1-5H,(H,15,16)
• Peso molecular: 257.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazole carboxylic acids and derivatives Dichlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - 1,3-dichlorobenzene - Pyrazole-4-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to 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: 257.070 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 255.981 Da
• Monoisotopic Mass: 255.981 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 278.000
• 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