3-Acetyl-2-chloropyrazine , CAS No.121246-90-0

CAS: 121246-90-0 Cat. No.: A166530 Formule: C₆H₅ClN₂O Poids moléculaire: 156.57 Numéro CE: 851-603-8

Synonyms

SCHEMBL3701660 | AKOS006304134 | AS-36108 | PB31492 | A891828 | WEA24690 | 1-(3-Chloropyrazin-2-yl)ethanone | 1-(3-CHLOROPYRAZIN-2-YL)ETHAN-1-ONE | 3-Acetyl-2-chloropyrazine, AldrichCPR | DTXSID70717052 | Z1198277886 | MFCD10697755 | SY097822 | AMY33676 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

SCHEMBL3701660 | AKOS006304134 | AS-36108 | PB31492 | A891828 | WEA24690 | 1-(3-Chloropyrazin-2-yl)ethanone | 1-(3-CHLOROPYRAZIN-2-YL)ETHAN-1-ONE | 3-Acetyl-2-chloropyrazine, AldrichCPR | DTXSID70717052 | Z1198277886 | MFCD10697755 | SY097822 | AMY33676 |

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

CC(=O)C1=NC=CN=C1Cl

IUPAC Name

1-(3-chloropyrazin-2-yl)ethanone

InChIKey

LMFLUWCATJHPFJ-UHFFFAOYSA-N

INCHI

1S/C6H5ClN2O/c1-4(10)5-6(7)9-3-2-8-5/h2-3H,1H3

Isomères SMILES

CC(=O)C1=NC=CN=C1Cl

Poids moléculaire

156.57

Reaxy-Rn

4969526

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4969526&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: Pyrazines Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Pyrazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen 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

Propriétés chimiques et physiques

• Poids moléculaire: 156.570 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 156.009 Da
• Monoisotopic Mass: 156.009 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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