1-(1,3-benzodioxol-5-yl)-2-bromoethanone - ≥97% , CAS No.40288-65-1

CAS: 40288-65-1 Cat. No.: B696747 Peso molecular: 243.06 Número EC: 842-812-5 PubChem CID: 243777

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1OC2=C(O1)C=C(C=C2)C(=O)CBr
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-bromoethanone
• InChIKey: QBXCVQVFPVXAGS-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3H,4-5H2
• Isómeros SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)CBr
• PubChem CID: 243777
• Peso molecular: 243.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Aryl alkyl ketones Benzenoids Alpha-haloketones Oxacyclic compounds Acetals Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl ketone - Aryl alkyl ketone - Benzenoid - Alpha-haloketone - Ketone - Acetal - Oxacycle - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl bromide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

• Punto de fusión (°C): 92-94°
• Peso molecular: 243.050 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 241.958 Da
• Monoisotopic Mass: 241.958 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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