4-Acetyl-biphenyl - ≥98% , CAS No.92-91-1

CAS: 92-91-1 Cat. No.: A100980 Molecular Weight: 196.24 Beilstein Registry Number: 1101615 EC Number: 202-202-6

GRADE & PURITY ≥98%

Synonyms

BB 0223612 | DTXSID6052619 | p-Biphenylyl methyl ketone | EN300-18885 | FT-0656748 | AI3-00897 | p-Acetylbiphenyl | PX5XEZ9DQD | Ethanone, 1-(1,1'-biphenyl)-4-yl- | 1-(4-phenylphenyl)ethan-1-one | 4'-Phenylacetophenone; 4-Biphenyl methyl ketone | Ketone,

Storage

Room temperature

Shipped In

Normal

Overview

4-Acetylbiphenyl was used to study the inactivation of 7-ethoxy-4-trifluoromethylcoumarin O-deethylase activity by various arylalkynes. It may be used in the synthesis of Schiffs base.

Specifications

Synonyms

BB 0223612 | DTXSID6052619 | p-Biphenylyl methyl ketone | EN300-18885 | FT-0656748 | AI3-00897 | p-Acetylbiphenyl | PX5XEZ9DQD | Ethanone, 1-(1, 1'-biphenyl)-4-yl- | 1-(4-phenylphenyl)ethan-1-one | 4'-Phenylacetophenone; 4-Biphenyl methyl ketone | Ketone,

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751250
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751250
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2
• IUPAC Name: 1-(4-phenylphenyl)ethanone
• InChIKey: QCZZSANNLWPGEA-UHFFFAOYSA-N
• INCHI: 1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2
• WGK Germany: 2
• RTECS: AM9662502
• Molecular Weight: 196.24
• Beilstein: 1101615
• Reaxy-Rn: 1101615
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1101615&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Biphenyls and derivatives Acetophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Biphenyl - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Associated Targets(Human)

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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HepG2 (196354 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

Discover Target: BRCA1

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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GMNN Tbio Geminin (128009 Activities)

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microRNA 21 (64692 Activities)

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

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Plasmodium falciparum (966862 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Boil Point(°C): 168℃
• Melt Point(°C): 118-123°C
• Molecular Weight: 196.240 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 196.089 Da
• Monoisotopic Mass: 196.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• 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

References

1. Xie Chao, Lin Longfei, Huang Liang, Wang Zixin, Jiang Zhiwei, Zhang Zehui, Han Buxing.  (2021)  Zn-Nx sites on N-doped carbon for aerobic oxidative cleavage and esterification of C(CO)-C bonds.  Nature Communications,  12  (1): (1-12).  [PMID:34376654] [10.1038/s41467-021-25118-0]

2. Shi Qiu, Xuan Guo, Yong Huang, Yunming Fang, Tianwei Tan.  (2018)  Task-Specific Catalyst Development for Lignin-First Biorefinery toward Hemicellulose Retention or Feedstock Extension.  ChemSusChem,  12  (4): (944-954).  [PMID:30508279] [10.1002/cssc.201802130]

3. Qinrui Fu, Yuan Meng, Zilin Fang, Quanqin Hu, Liang Xu, Wenhua Gao, Xiaochun Huang, Qiao Xue, Ya-Ping Sun, Fushen Lu.  (2017)  Boron Nitride Nanosheet-Anchored Pd–Fe Core–Shell Nanoparticles as Highly Efficient Catalysts for Suzuki–Miyaura Coupling Reactions.  ACS Applied Materials & Interfaces,      [PMID:28051299] [10.1021/acsami.6b13570]