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

CAS: 33021-53-3 Cat. No.: D303458 Formule: C₁₁H₉NO Poids moléculaire: 171.20 Numéro CE: 688-991-1

QUALITÉ & PURETÉ ≥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

Spécifications

Synonymes

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,

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
    • Classe Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): 139℃/4mm
• Point de fusion (°C): 97-99℃
• Poids moléculaire: 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