1-(4-Chlorophenyl)-1H-pyrazol-3-ol - ≥98% , CAS No.76205-19-1

CAS: 76205-19-1 Cat. No.: C194946 Fórmula: C₉H₇ClN₂O Peso molecular: 194.62 Número EC: 616-307-3

GRADE & PURITY ≥98%

Synonyms

3H-Pyrazol-3-one, 1-(4-chlorophenyl)-1,2-dihydro- | DS-4432 | SY033515 | CX1217 | 1-(4-Chlorophenyl)-3-hydroxypyrazole | 1-(4-chlorophenyl)-3-hydroxy-pyrazole | 1-(4-chlorophenyl)pyrazol-3-ol | 1-(para-chlorophenyl)-3-hydroxypyrazole | 2-(4-chlorophenyl)-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3H-Pyrazol-3-one, 1-(4-chlorophenyl)-1,2-dihydro- | DS-4432 | SY033515 | CX1217 | 1-(4-Chlorophenyl)-3-hydroxypyrazole | 1-(4-chlorophenyl)-3-hydroxy-pyrazole | 1-(4-chlorophenyl)pyrazol-3-ol | 1-(para-chlorophenyl)-3-hydroxypyrazole | 2-(4-chlorophenyl)-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504766333
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766333
• Sonrisas canónicas: C1=CC(=CC=C1N2C=CC(=O)N2)Cl
• IUPAC Name: 2-(4-chlorophenyl)-1H-pyrazol-5-one
• InChIKey: DRENHOMDLNJDOG-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-6H,(H,11,13)
• Isómeros SMILES: C1=CC(=CC=C1N2C=CC(=O)N2)Cl
• Peso molecular: 194.62
• Reaxy-Rn: 14085563
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14085563&ln=

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: Chlorobenzenes Pyrazolones Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 194.620 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 194.025 Da
• Monoisotopic Mass: 194.025 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 234.000
• 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