3-(Trifluoroacetyl)coumarin - ≥95% , CAS No.503315-79-5

CAS: 503315-79-5 Cat. No.: T1053929 Molecular Weight: 242.16 PubChem CID: 2778339

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)C(F)(F)F
• IUPAC Name: 3-(2,2,2-trifluoroacetyl)chromen-2-one
• InChIKey: IYIZRPNLJMTSTB-UHFFFAOYSA-N
• INCHI: 1S/C11H5F3O3/c12-11(13,14)9(15)7-5-6-3-1-2-4-8(6)17-10(7)16/h1-5H
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)C(F)(F)F
• PubChem CID: 2778339
• Molecular Weight: 242.16

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 Pyranones and derivatives Benzenoids Heteroaromatic compounds Alpha-haloketones Lactones Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Aryl alkyl ketone - Aryl ketone - Pyranone - Pyran - Benzenoid - Alpha-haloketone - Heteroaromatic compound - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Organic oxygen compound - 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: 242.150 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 242.019 Da
• Monoisotopic Mass: 242.019 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 384.000
• 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