4-Acetylpyridine - ≥98% , CAS No.1122-54-9

CAS: 1122-54-9 Cat. No.: A102942 Molecular Weight: 121.14 Beilstein Registry Number: 107629 EC Number: 214-350-9

GRADE & PURITY ≥98%

Synonyms

1-(4-pyridyl)ethanone | 1-pyridin-4-ylethanone | 1-Pyridin-4-yl-ethanone | HY-Y0179 | BRN 0107629 | EN300-17993 | FT-0617410 | 4-Acetylpyridine, Vetec(TM) reagent grade, 97% | InChI=1/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H | EINECS 214-350-9 | Pyridine, 4-a

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(4-pyridyl)ethanone | 1-pyridin-4-ylethanone | 1-Pyridin-4-yl-ethanone | HY-Y0179 | BRN 0107629 | EN300-17993 | FT-0617410 | 4-Acetylpyridine, Vetec(TM) reagent grade, 97% | InChI=1/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H, 1H | EINECS 214-350-9 | Pyridine, 4-a

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181963
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181963
• Canonical Smiles: CC(=O)C1=CC=NC=C1
• IUPAC Name: 1-pyridin-4-ylethanone
• InChIKey: WMQUKDQWMMOHSA-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
• Isomeric SMILES: CC(=O)C1=CC=NC=C1
• WGK Germany: 3
• RTECS: OB5426000
• UN Number: 2810
• Packing Group: I
• Molecular Weight: 121.14
• Beilstein: 107629
• Reaxy-Rn: 107629
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107629&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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(non-human)

Frankliniella occidentalis (90 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Thrips tabaci (33 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water. Soluble in alcohol.
• Sensitivity: light and air sensitive
• Refractive Index: 1.527-1.531
• Flash Point(°F): 219.2 °F
• Flash Point(°C): 104 °C
• Boil Point(°C): 212°C
• Melt Point(°C): 13-16°C
• Molecular Weight: 121.140 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 121.053 Da
• Monoisotopic Mass: 121.053 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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. Jun-fei Long, Qian Tang, Zhen Lv, Chun-rong Zhu, Xiang-kai Fu, Cheng-bin Gong.  (2017)  Synthesis and characterization of dual-colored electrochromic materials based on 4′-(4-alkyl ester)-4,2′:6′,4″-terpyridinium derivatives.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2017.07.098]