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

CAS: 1122-54-9 Cat. No.: A102942 Formule: C₇H₇NO Poids moléculaire: 121.14 Beilstein Registry Number: 107629 Numéro CE: 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

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488181963
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181963
• Sourires canoniques: 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
• Isomères SMILES: CC(=O)C1=CC=NC=C1
• WGK Allemagne: 3
• RTECS: OB5426000
• Numéro ONU: 2810
• Groupe d'emballage: I
• Poids moléculaire: 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
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water. Soluble in alcohol.
• Sensibilité: light and air sensitive
• Indice de réfraction: 1.527-1.531
• Point d'éclair (°F): 219.2 °F
• Point d'éclair (°C): 104 °C
• Point d'ébullition (°C): 212°C
• Point de fusion (°C): 13-16°C
• Poids moléculaire: 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

Références

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]

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1122-54-9, the molecular formula is C7H7NO, and the molecular weight is 121.14 g/mol. InChIKey WMQUKDQWMMOHSA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.