4-Hydroxy-6-methoxy-2-(trifluoromethyl)quinoline - ≥98% , CAS No.1701-21-9

CAS: 1701-21-9 Cat. No.: H182014 Molecular Weight: 243.2

GRADE & PURITY ≥98%

Synonyms

6-methoxy-2-(trifluoromethyl)quinolin-4(1h)-one | AM803317 | 4-HYDROXY-6-METHOXY-2-(TRIFLUOROMETHYL)QUINOLINE | SB68842 | 6-Methoxy-2-(trifluoromethyl)-1,4-dihydroquinolin-4-one | NSC128818 | NSC-128818 | A882050 | AS-41850 | DTXSID90299224 | J-010598 | 4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-methoxy-2-(trifluoromethyl)quinolin-4(1h)-one | AM803317 | 4-HYDROXY-6-METHOXY-2-(TRIFLUOROMETHYL)QUINOLINE | SB68842 | 6-Methoxy-2-(trifluoromethyl)-1, 4-dihydroquinolin-4-one | NSC128818 | NSC-128818 | A882050 | AS-41850 | DTXSID90299224 | J-010598 | 4

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)NC(=CC2=O)C(F)(F)F
• IUPAC Name: 6-methoxy-2-(trifluoromethyl)-1H-quinolin-4-one
• InChIKey: LLZDJBZPTTUUPM-UHFFFAOYSA-N
• INCHI: 1S/C11H8F3NO2/c1-17-6-2-3-8-7(4-6)9(16)5-10(15-8)11(12,13)14/h2-5H,1H3,(H,15,16)
• Isomeric SMILES: COC1=CC2=C(C=C1)NC(=CC2=O)C(F)(F)F
• Molecular Weight: 243.2
• Reaxy-Rn: 23590442
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23590442&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Anisoles Alkyl aryl ethers Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Anisole - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• 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: 243.180 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 243.051 Da
• Monoisotopic Mass: 243.051 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 351.000
• 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