3-Acetylquinoline - ≥97% , CAS No.33021-53-3

CAS: 33021-53-3 Cat. No.: D303458 分子式: C₁₁H₉NO 分子量: 171.20 EC番号: 688-991-1

グレード＆純度 ≥97%

Synonyms

J-503629 | A5900 | SCHEMBL530761 | 3-quinolylethanone | 3-Acetyl-chinolin | 3-Acetylquinoline | 1-quinolin-3-ylethanone | VMZYRGLKJCRGST-UHFFFAOYSA-N | Z608483202 | MFCD00030698 | SY011820 | EN300-139845 | F8889-9327 | Methyl quinolinyl ketone | Ethanone,

Storage

Room temperature,Desiccated

Shipped In

Normal

仕様

同義語

J-503629 | A5900 | SCHEMBL530761 | 3-quinolylethanone | 3-Acetyl-chinolin | 3-Acetylquinoline | 1-quinolin-3-ylethanone | VMZYRGLKJCRGST-UHFFFAOYSA-N | Z608483202 | MFCD00030698 | SY011820 | EN300-139845 | F8889-9327 | Methyl quinolinyl ketone | Ethanone,

仕様と純度

≥97%

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥97%

名前と識別子

カノニカル・スマイル

CC(=O)C1=CC2=CC=CC=C2N=C1

IUPAC Name

1-quinolin-3-ylethanone

InChIKey

VMZYRGLKJCRGST-UHFFFAOYSA-N

INCHI

1S/C11H9NO/c1-8(13)10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3

異性体SMILES

CC(=O)C1=CC2=CC=CC=C2N=C1

分子量

171.20

Reaxy-Rn

120213

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=120213&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Aryl alkyl ketones Pyridines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Aryl alkyl ketone - Aryl ketone - Benzenoid - Pyridine - Heteroaromatic compound - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

化学的性質と物理的性質

• 沸点（°C）: 139℃/4mm
• 融点（°C）: 97-99℃
• 分子量: 171.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 171.068 Da
• Monoisotopic Mass: 171.068 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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