4-(chloromethyl)-7-methyl-2H-chromen-2-one - ≥95% , CAS No.41295-51-6

CAS: 41295-51-6 Cat. No.: C1068659 Molecular Weight: 208.640 EC Number: 835-974-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)C(=CC(=O)O2)CCl
• IUPAC Name: 4-(chloromethyl)-7-methylchromen-2-one
• InChIKey: FFFLTPZFXWCHCT-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClO2/c1-7-2-3-9-8(6-12)5-11(13)14-10(9)4-7/h2-5H,6H2,1H3
• Molecular Weight: 208.640

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 Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Alkyl chloride - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - 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: 208.640 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 208.029 Da
• Monoisotopic Mass: 208.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 272.000
• 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