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

CAS: 76205-19-1 Cat. No.: C194946 Formule: C₉H₇ClN₂O Poids moléculaire: 194.62 Numéro CE: 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

Synonymes

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)-

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504766333
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766333
• Sourires canoniques: 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)
• Isomères SMILES: C1=CC(=CC=C1N2C=CC(=O)N2)Cl
• Poids moléculaire: 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
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 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