2-Bromo-6-methoxy-1-indanone - ≥95% , CAS No.62015-79-6

CAS: 62015-79-6 Cat. No.: B1063567 Molecular Weight: 241.09 PubChem CID: 11096748

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(CC(C2=O)Br)C=C1
• IUPAC Name: 2-bromo-6-methoxy-2,3-dihydroinden-1-one
• InChIKey: VTTUAPDDJQOXBO-UHFFFAOYSA-N
• INCHI: 1S/C10H9BrO2/c1-13-7-3-2-6-4-9(11)10(12)8(6)5-7/h2-3,5,9H,4H2,1H3
• Isomeric SMILES: COC1=CC2=C(CC(C2=O)Br)C=C1
• PubChem CID: 11096748
• Molecular Weight: 241.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Anisoles Alkyl aryl ethers Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Anisole - Aryl alkyl ketone - Aryl ketone - Phenol ether - Alkyl aryl ether - Alpha-haloketone - Ketone - Ether - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl bromide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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

• Melt Point(°C): 62-63°
• Molecular Weight: 241.080 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 239.979 Da
• Monoisotopic Mass: 239.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1