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

CAS: 25699-98-3 Cat. No.: P588443 분자식: C₁₁H₁₀N₂O 분자량: 186.21 EC 번호: 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

동의어

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

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Desiccated

배송

Wet ice

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 504767006
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767006
• 정식 스마일: 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
• 이성체 SMILES: CC(=O)C1=CC=C(C=C1)N2C=CC=N2
• PubChem CID: 12238134
• 분자량: 186.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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