2,3-Dihydroxyterephthalic acid - ≥97% , CAS No.19829-72-2

CAS: 19829-72-2 Cat. No.: D587962 Summenformel: C₈H₆O₆ Molekulargewicht: 198.13 EG-Nummer: 243-354-3

GRADE & PURITY ≥97%

Synonyms

SY248314 | MFCD02181105 | YSWG248 | DS-7405 | EN300-2842026 | SCHEMBL176255 | 2,3-Dihydroxyterephthalic acid | 2,3-DIHYDROXY-TEREPHTHALIC ACID | 2,3-Dihydroxyterephthalic acid # | F9S7RAD6FM | EINECS 243-354-3 | 1,4-Benzenedicarboxylic acid, 2,3-dihydroxy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

SY248314 | MFCD02181105 | YSWG248 | DS-7405 | EN300-2842026 | SCHEMBL176255 | 2,3-Dihydroxyterephthalic acid | 2,3-DIHYDROXY-TEREPHTHALIC ACID | 2,3-Dihydroxyterephthalic acid # | F9S7RAD6FM | EINECS 243-354-3 | 1,4-Benzenedicarboxylic acid, 2,3-dihydroxy

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 508807654
• Kanonisches Lächeln: C1=CC(=C(C(=C1C(=O)O)O)O)C(=O)O
• IUPAC Name: 2,3-dihydroxyterephthalic acid
• InChIKey: OHLSHRJUBRUKAN-UHFFFAOYSA-N
• INCHI: 1S/C8H6O6/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)
• Isomere SMILES: C1=CC(=C(C(=C1C(=O)O)O)O)C(=O)O
• Molekulargewicht: 198.13
• Reaxy-Rn: 2696051
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2696051&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Phthalic acid and derivatives
          • Ebene6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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: Salicylic acids Benzoic acids Catechols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Salicylic acid - Salicylic acid or derivatives - Hydroxybenzoic acid - Benzoic acid - Benzoyl - Catechol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 198.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 198.016 Da
• Monoisotopic Mass: 198.016 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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