1-(Azetidin-1-il)-2-cloroetanona - ≥95% , CAS No.63177-41-3

CAS: 63177-41-3 Cat. No.: C699799 Peso molecular: 133.58 Número EC: 819-142-7 PubChem CID: 2543159

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(C1)C(=O)CCl
• IUPAC Name: 1-(azetidin-1-yl)-2-chloroethanone
• InChIKey: DLDWKQVABUJWBD-UHFFFAOYSA-N
• INCHI: 1S/C5H8ClNO/c6-4-5(8)7-2-1-3-7/h1-4H2
• Isómeros SMILES: C1CN(C1)C(=O)CCl
• PubChem CID: 2543159
• Peso molecular: 133.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Tertiary carboxylic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Tertiary carboxylic acid amides
• Alternative Parents: Chloroacetamides Azetidines Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tertiary carboxylic acid amide - Chloroacetamide - Azetidine - Organoheterocyclic compound - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).
• 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

Propiedades químicas y físicas

• Peso molecular: 133.570 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 133.029 Da
• Monoisotopic Mass: 133.029 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 101.000
• 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