6-chloro-4H-1,3-benzodioxine-8-carbaldehyde - ≥97% , CAS No.63944-31-0

CAS: 63944-31-0 Cat. No.: C1341932 PubChem CID: 3973413

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C2=C(C(=CC(=C2)Cl)C=O)OCO1
• IUPAC Name: 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde
• InChIKey: PEASTDAKRGECGR-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
• Isómeros SMILES: C1C2=C(C(=CC(=C2)Cl)C=O)OCO1
• PubChem CID: 3973413

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,3-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,3-dioxanes
• Alternative Parents: Aryl-aldehydes Benzenoids Aryl chlorides Oxacyclic compounds Acetals Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,3-dioxane - Aryl-aldehyde - Benzenoid - Aryl halide - Aryl chloride - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aldehyde - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,3-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,3-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: 198.600 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 198.008 Da
• Monoisotopic Mass: 198.008 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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