4,5,6,7-tetrachloro-2-(2,3-dichlorophenyl)-1H-isoindole-1,3(2H)-dione , CAS No.26491-30-5

CAS: 26491-30-5 Cat. No.: T977511 PubChem CID: 1726629

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)Cl)N2C(=O)C3=C(C2=O)C(=C(C(=C3Cl)Cl)Cl)Cl
• IUPAC Name: 4,5,6,7-tetrachloro-2-(2,3-dichlorophenyl)isoindole-1,3-dione
• InChIKey: ZEUXEQLXCFSNPK-UHFFFAOYSA-N
• INCHI: 1S/C14H3Cl6NO2/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(21)23)10(18)12(20)11(19)9(6)17/h1-3H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)Cl)N2C(=O)C3=C(C2=O)C(=C(C(=C3Cl)Cl)Cl)Cl
• PubChem CID: 1726629

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Dichlorobenzenes N-substituted carboxylic acid imides Aryl chlorides Vinylogous halides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Vinylogous halide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 429.900 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 428.827 Da
• Monoisotopic Mass: 426.829 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 487.000
• 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