Calcium terephthalate , CAS No.16130-76-0

CAS: 16130-76-0 Cat. No.: C1279633 Formule: C₈H₄CaO₄ Poids moléculaire: 204.19 Numéro CE: 240-291-3

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Spécifications

Conditions de stockage de stockage

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Expédié en

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Noms et identifiants

Sourires canoniques

C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[Ca+2]

IUPAC Name

calcium;terephthalate

InChIKey

AAEHPKIXIIACPQ-UHFFFAOYSA-L

INCHI

1S/C8H6O4.Ca/c9-7(10)5-1-2-6(4-3-5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+2/p-2

Poids moléculaire

204.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe 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
• Classe: 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: Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid salts Organic calcium salts Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid salt - Organic calcium salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 204.190 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 203.974 Da
• Monoisotopic Mass: 203.974 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 158.000
• 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: 2

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