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

CAS: 19829-72-2 Cat. No.: D587962 분자식: C₈H₆O₆ 분자량: 198.13 EC 번호: 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

동의어

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

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥97%

이름과 식별자

Pubchem Sid

508807654

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508807654

정식 스마일

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)

이성체 SMILES

C1=CC(=C(C(=C1C(=O)O)O)O)C(=O)O

분자량

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
    • 분류 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
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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