4-Chloroisoindoline-1，3-dione - ≥95% , CAS No.51108-30-6

CAS: 51108-30-6 Cat. No.: C696574 Molecular Weight: 181.57 PubChem CID: 231238

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1.3

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)Cl)C(=O)NC2=O
• IUPAC Name: 4-chloroisoindole-1,3-dione
• InChIKey: APOAEMIYHVGWEZ-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClNO2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-3H,(H,10,11,12)
• Isomeric SMILES: C1=CC2=C(C(=C1)Cl)C(=O)NC2=O
• PubChem CID: 231238
• Molecular Weight: 181.57

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 Benzenoids Aryl chlorides Vinylogous halides N-unsubstituted carboxylic acid imides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Aryl chloride - Aryl halide - Benzenoid - Carboxylic acid imide - Vinylogous halide - Carboxylic acid imide, n-unsubstituted - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen 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: 181.570 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 180.993 Da
• Monoisotopic Mass: 180.993 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 241.000
• 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