4-Aminoisobenzofuran-1，3-dione - ≥95% , CAS No.17395-99-2

CAS: 17395-99-2 Cat. No.: A697478 Molecular Weight: 163.13 PubChem CID: 345551

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)N)C(=O)OC2=O
• IUPAC Name: 4-amino-2-benzofuran-1,3-dione
• InChIKey: DQNFPCOVVBRXOY-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H,9H2
• Isomeric SMILES: C1=CC2=C(C(=C1)N)C(=O)OC2=O
• PubChem CID: 345551
• Molecular Weight: 163.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalic anhydrides
• Alternative Parents: Isobenzofuranones Benzenoids Vinylogous amides Carboxylic acid anhydrides Amino acids and derivatives Oxacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic_anhydride - Phthalic anhydride - Isobenzofuranone - Isocoumaran - Benzenoid - Carboxylic acid anhydride - Vinylogous amide - Amino acid or derivatives - Carboxylic acid derivative - Oxacycle - Amine - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
• 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: 163.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 163.027 Da
• Monoisotopic Mass: 163.027 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 238.000
• 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