N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide , CAS No.63546-20-3

CAS: 63546-20-3 Cat. No.: N945028 Peso molecular: 235.240

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC2=C(C=C1NC(=O)C)OCCO2
• IUPAC Name: N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• InChIKey: VVZPWIBZIOPBLT-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO4/c1-7(14)9-5-11-12(17-4-3-16-11)6-10(9)13-8(2)15/h5-6H,3-4H2,1-2H3,(H,13,15)
• Peso molecular: 235.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: N-acetylarylamines Acetophenones Aryl alkyl ketones Alkyl aryl ethers Para dioxins Vinylogous amides Acetamides Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Acetophenone - N-acetylarylamine - Aryl alkyl ketone - Aryl ketone - N-arylamide - Alkyl aryl ether - Para-dioxin - Benzenoid - Acetamide - Vinylogous amide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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: 235.240 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 235.084 Da
• Monoisotopic Mass: 235.084 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 318.000
• 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