6-Bromospiro[chromane-2,1'-cyclohexan]-4-one - ≥97% , CAS No.223416-26-0

CAS: 223416-26-0 Cat. No.: B991678 PubChem CID: 10541879

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCC2(CC1)CC(=O)C3=C(O2)C=CC(=C3)Br
• IUPAC Name: 6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-one
• InChIKey: JHPXSKDBSNVNHC-UHFFFAOYSA-N
• INCHI: 1S/C14H15BrO2/c15-10-4-5-13-11(8-10)12(16)9-14(17-13)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2
• Isomeric SMILES: C1CCC2(CC1)CC(=O)C3=C(O2)C=CC(=C3)Br
• PubChem CID: 10541879

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Aryl alkyl ketones Alkyl aryl ethers Benzenoids Aryl bromides Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Benzenoid - Aryl halide - Aryl bromide - Ketone - Oxacycle - Ether - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 295.170 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 294.026 Da
• Monoisotopic Mass: 294.026 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 309.000
• 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