2-Bromo-1-(2，2-dimethyl-4H-benzo[d][1，3]dioxin-6-yl)ethanone - ≥98% , CAS No.102293-80-1

CAS: 102293-80-1 Cat. No.: B725633 EC Number: 811-501-6 PubChem CID: 11150315

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(OCC2=C(O1)C=CC(=C2)C(=O)CBr)C
• IUPAC Name: 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanone
• InChIKey: SJYXUPGLQCUYJS-UHFFFAOYSA-N
• INCHI: 1S/C12H13BrO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5H,6-7H2,1-2H3
• Isomeric SMILES: CC1(OCC2=C(O1)C=CC(=C2)C(=O)CBr)C
• PubChem CID: 11150315

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,3-dioxanes
• Alternative Parents: Aryl alkyl ketones Ketals Benzenoids Alpha-haloketones Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,3-dioxane - Aryl alkyl ketone - Aryl ketone - Ketal - Benzenoid - Alpha-haloketone - Ketone - Acetal - Oxacycle - Organic oxygen compound - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl bromide - Aldehyde - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 285.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 284.005 Da
• Monoisotopic Mass: 284.005 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 277.000
• 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