2,4-dichloro-6-(1H-pyrazol-5-yl)phenol - ≥95% , CAS No.154258-62-5

CAS: 154258-62-5 Cat. No.: D969974 Molecular Weight: 229.060

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(NN=C1)C2=C(C(=CC(=C2)Cl)Cl)O
• IUPAC Name: 2,4-dichloro-6-(1H-pyrazol-5-yl)phenol
• InChIKey: MZRAYBSAMAGCRX-UHFFFAOYSA-N
• INCHI: 1S/C9H6Cl2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h1-4,14H,(H,12,13)
• Molecular Weight: 229.060

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: P-chlorophenols O-chlorophenols Dichlorobenzenes Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - 1,3-dichlorobenzene - 4-halophenol - 2-halophenol - 2-chlorophenol - 4-chlorophenol - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic anion - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 229.060 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 227.986 Da
• Monoisotopic Mass: 227.986 Da
• Topological Polar Surface Area: 48.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• 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