3-(2,4-Dichlorophenyl)phthalazin-3-ium-1-olate - ≥90% , CAS No.320422-02-4

CAS: 320422-02-4 Cat. No.: D1284224 Molecular Weight: 291.14 PubChem CID: 3786646

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=[N+](N=C2[O-])C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 3-(2,4-dichlorophenyl)phthalazin-3-ium-1-olate
• InChIKey: KQCKIHATEJZECF-UHFFFAOYSA-N
• INCHI: 1S/C14H8Cl2N2O/c15-10-5-6-13(12(16)7-10)18-8-9-3-1-2-4-11(9)14(19)17-18/h1-8H
• Isomeric SMILES: C1=CC=C2C(=C1)C=[N+](N=C2[O-])C3=C(C=C(C=C3)Cl)Cl
• PubChem CID: 3786646
• Molecular Weight: 291.14

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: Dichlorobenzenes Pyridazines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridazine - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic cation - 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: 291.100 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 290.001 Da
• Monoisotopic Mass: 290.001 Da
• Topological Polar Surface Area: 39.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 318.000
• 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