2，5-Pyrrolidinedione， 1，1'-[1，4-phenylenebis(carbonyloxy)]bis- - ≥95% , CAS No.70967-79-2

CAS: 70967-79-2 Cat. No.: P769112 PubChem CID: 5067772

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)C(=O)ON3C(=O)CCC3=O
• IUPAC Name: bis(2,5-dioxopyrrolidin-1-yl) benzene-1,4-dicarboxylate
• InChIKey: CMPOTSZEEVQDLT-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O8/c19-11-5-6-12(20)17(11)25-15(23)9-1-2-10(4-3-9)16(24)26-18-13(21)7-8-14(18)22/h1-4H,5-8H2
• Isómeros SMILES: C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)C(=O)ON3C(=O)CCC3=O
• CAS alternativo: 70967-79-2
• PubChem CID: 5067772

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid and derivatives
• Alternative Parents: Benzoyl derivatives Pyrrolidine-2-ones Dicarboximides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Para_phthalic_acid - Benzoyl - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Lactam - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• 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

Propiedades químicas y físicas

• Peso molecular: 360.270 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 360.059 Da
• Monoisotopic Mass: 360.059 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 590.000
• 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