3-(Bromoacetyl)-8-methoxy-2H-1-benzopyran-2-one - ≥95% , CAS No.106578-18-1

CAS: 106578-18-1 Cat. No.: B1356412 Molecular Weight: 297.1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)CBr
• IUPAC Name: 3-(2-bromoacetyl)-8-methoxychromen-2-one
• InChIKey: ZMHJVUAVKFWASF-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrO4/c1-16-10-4-2-3-7-5-8(9(14)6-13)12(15)17-11(7)10/h2-5H,6H2,1H3
• Molecular Weight: 297.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Aryl alkyl ketones Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Alpha-haloketones Lactones Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Anisole - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Alpha-haloketone - Ketone - Lactone - Organoheterocyclic compound - Oxacycle - Ether - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organic oxide - Organic oxygen compound - Organooxygen compound - Alkyl halide - Alkyl bromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 297.100 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 295.968 Da
• Monoisotopic Mass: 295.968 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 364.000
• 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