methyl 6-bromobenzo[d][1，3]dioxole-5-carboxylate - ≥95% , CAS No.61441-09-6

CAS: 61441-09-6 Cat. No.: M696153 PubChem CID: 278280

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: COC(=O)C1=CC2=C(C=C1Br)OCO2
• IUPAC Name: methyl 6-bromo-1,3-benzodioxole-5-carboxylate
• InChIKey: OOWBNMSDTXJYGE-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrO4/c1-12-9(11)5-2-7-8(3-6(5)10)14-4-13-7/h2-3H,4H2,1H3
• Isómeros SMILES: COC(=O)C1=CC2=C(C=C1Br)OCO2
• CAS alternativo: 61441-09-6
• PubChem CID: 278280
• Número NSC: 127694

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: Benzenoids Aryl bromides Vinylogous halides Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl bromide - Aryl halide - Benzenoid - Methyl ester - Vinylogous halide - Carboxylic acid ester - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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

• Peso molecular: 259.050 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 257.953 Da
• Monoisotopic Mass: 257.953 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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