6-Phenyl-3-[3-(trifluoromethyl)phenoxy]-4-pyridazinecarbonitrile , CAS No.338751-76-1

CAS: 338751-76-1 Cat. No.: P1228665 Molecular Weight: 341.3

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NN=C(C(=C2)C#N)OC3=CC=CC(=C3)C(F)(F)F
• IUPAC Name: 6-phenyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
• InChIKey: SOMRVESARDMHGT-UHFFFAOYSA-N
• INCHI: 1S/C18H10F3N3O/c19-18(20,21)14-7-4-8-15(10-14)25-17-13(11-22)9-16(23-24-17)12-5-2-1-3-6-12/h1-10H
• Molecular Weight: 341.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Diarylethers Trifluoromethylbenzenes Phenoxy compounds Phenol ethers Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Diaryl ether - Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Cyanide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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: 341.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 341.078 Da
• Monoisotopic Mass: 341.078 Da
• Topological Polar Surface Area: 58.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 484.000
• 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