5,5'-Carbonyldiisophthalic acid - ≥97% , CAS No.43080-50-8

CAS: 43080-50-8 Cat. No.: C1249010 Peso molecular: 358.3 PubChem CID: 22340255

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)C2=CC(=CC(=C2)C(=O)O)C(=O)O
• IUPAC Name: 5-(3,5-dicarboxybenzoyl)benzene-1,3-dicarboxylic acid
• InChIKey: NDEURWFVDGQGAG-UHFFFAOYSA-N
• INCHI: 1S/C17H10O9/c18-13(7-1-9(14(19)20)5-10(2-7)15(21)22)8-3-11(16(23)24)6-12(4-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
• Isómeros SMILES: C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)C2=CC(=CC(=C2)C(=O)O)C(=O)O
• PubChem CID: 22340255
• Peso molecular: 358.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones M-phthalic acid and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Meta_phthalic_acid - Benzoic acid or derivatives - Benzoic acid - Aryl ketone - Benzoyl - Ketone - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 358.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 358.032 Da
• Monoisotopic Mass: 358.032 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 530.000
• 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