7-(Diethylamino)-4-(trifluoromethyl)coumarin - ≥98% , CAS No.41934-47-8

CAS: 41934-47-8 Cat. No.: D154265 Molecular Weight: 285.27 EC Number: 255-593-0

GRADE & PURITY ≥98%

Synonyms

CBC 503239 | 7-(Diethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one | D4466 | DTXSID1068358 | 7-(Diethylamino)-4-(trifluoromethyl)-2H-chromen-2-one # | 7-(Diethylamino)-4-(trifluoromethyl)-2H-chromen-2-one | 7-(Diethylamino)-4-(trifluoromethyl)coumari

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CBC 503239 | 7-(Diethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one | D4466 | DTXSID1068358 | 7-(Diethylamino)-4-(trifluoromethyl)-2H-chromen-2-one # | 7-(Diethylamino)-4-(trifluoromethyl)-2H-chromen-2-one | 7-(Diethylamino)-4-(trifluoromethyl)coumari

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186845
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186845
• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
• IUPAC Name: 7-(diethylamino)-4-(trifluoromethyl)chromen-2-one
• InChIKey: UIMOXRDVWDLOHW-UHFFFAOYSA-N
• INCHI: 1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
• Molecular Weight: 285.27
• Reaxy-Rn: 3653638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3653638&ln=

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 Dialkylarylamines Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Tertiary amine - Oxacycle - Organoheterocyclic compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Amine - 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: 7-aminocoumarins

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light Sensitive
• Flash Point(°C): 167 °C
• Molecular Weight: 285.260 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 285.098 Da
• Monoisotopic Mass: 285.098 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 402.000
• 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