4'-(1-Pyrazolyl)acetophenone - ≥98% , CAS No.25699-98-3

CAS: 25699-98-3 Cat. No.: P588443 Summenformel: C₁₁H₁₀N₂O Molekulargewicht: 186.21 EG-Nummer: 959-794-0 PubChem CID: 12238134

GRADE & PURITY ≥98%

Synonyms

MFCD08572143 | 1-(4-pyrazol-1-ylphenyl)ethanone | 1-(4-pyrazol-1-yl-phenyl)ethanone | 1-(4-pyrazol-1-yl-phenyl)-ethanone | SGXKUEXZFMNYRE-UHFFFAOYSA-N | Ethanone, 1-[4-(1H-pyrazol-1-yl)phenyl]- | EN300-27358 | F8880-3352 | DTXSID50481840 | 4'-(1-Pyrazolyl

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyme

MFCD08572143 | 1-(4-pyrazol-1-ylphenyl)ethanone | 1-(4-pyrazol-1-yl-phenyl)ethanone | 1-(4-pyrazol-1-yl-phenyl)-ethanone | SGXKUEXZFMNYRE-UHFFFAOYSA-N | Ethanone, 1-[4-(1H-pyrazol-1-yl)phenyl]- | EN300-27358 | F8880-3352 | DTXSID50481840 | 4'-(1-Pyrazolyl

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504767006
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767006
• Kanonisches Lächeln: CC(=O)C1=CC=C(C=C1)N2C=CC=N2
• IUPAC Name: 1-(4-pyrazol-1-ylphenyl)ethanone
• InChIKey: SGXKUEXZFMNYRE-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O/c1-9(14)10-3-5-11(6-4-10)13-8-2-7-12-13/h2-8H,1H3
• Isomere SMILES: CC(=O)C1=CC=C(C=C1)N2C=CC=N2
• PubChem CID: 12238134
• Molekulargewicht: 186.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpyrazoles Acetophenones Benzoyl derivatives Aryl alkyl ketones Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpyrazole - Acetophenone - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Pyrazole - Azole - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 186.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 186.079 Da
• Monoisotopic Mass: 186.079 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• 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