4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]-2H-chromen-2-one - ≥98% , CAS No.433254-36-5

CAS: 433254-36-5 Cat. No.: M977448 Molecular Weight: 365.260

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)OC3=C(C=C(C=C3)[N+](=O)[O-])C(F)(F)F
• IUPAC Name: 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
• InChIKey: RZWQPIQJZVCBSE-UHFFFAOYSA-N
• INCHI: 1S/C17H10F3NO5/c1-9-6-16(22)26-15-8-11(3-4-12(9)15)25-14-5-2-10(21(23)24)7-13(14)17(18,19)20/h2-8H,1H3
• Molecular Weight: 365.260

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: Diarylethers Trifluoromethylbenzenes 1-benzopyrans Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Pyranones and derivatives Heteroaromatic compounds Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organofluorides Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Diaryl ether - Benzopyran - Trifluoromethylbenzene - 1-benzopyran - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Organic nitro compound - Lactone - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Alkyl fluoride - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 365.260 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 365.051 Da
• Monoisotopic Mass: 365.051 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 600.000
• 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