3-(4-Chlorophenyl)phthalazin-3-ium-1-olate , CAS No.156453-05-3

CAS: 156453-05-3 Cat. No.: C965478 Molecular Weight: 256.69 PubChem CID: 1489627

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=[N+](N=C2[O-])C3=CC=C(C=C3)Cl
• IUPAC Name: 3-(4-chlorophenyl)phthalazin-3-ium-1-olate
• InChIKey: WENMELRXJYNJOM-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClN2O/c15-11-5-7-12(8-6-11)17-9-10-3-1-2-4-13(10)14(18)16-17/h1-9H
• Isomeric SMILES: C1=CC=C2C(=C1)C=[N+](N=C2[O-])C3=CC=C(C=C3)Cl
• PubChem CID: 1489627
• Molecular Weight: 256.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Chlorobenzenes Pyridazines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Chlorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridazine - Aryl chloride - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine 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: 256.680 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 256.04 Da
• Monoisotopic Mass: 256.04 Da
• Topological Polar Surface Area: 39.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 281.000
• 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