2-Hydroxyterephthalic acid (H2BDC-OH) - ≥98%(HPLC) , CAS No.636-94-2

CAS: 636-94-2 Cat. No.: H135049 Formula: C₈H₆O₅ Peso molecolare: 182.13 Numero EC: 692-426-4

GRADE & PURITY ≥98%(HPLC)

Synonyms

1,4-Benzenedicarboxylic acid, 2-hydroxy- | 2-HYDROXYBENZENE-1,4-DIOIC ACID | 2-hydroxyterephthalate | MFCD09835368 | 2-hydroxybenzene-1,4-dicarboxylic acid | 2-Hydroxyterephthalic acid | Hydroxyterephthalic acid | 2-Hydroxy-1,4-benzenedicarboxylic acid |

Storage

Room temperature

Shipped In

Normal

Panoramica

The synthesis of derivatives similar to 2-Hydroxyterephthalic acid, such as 2,6-Dihydroxyterephthalic Acid, involves processes like the Kolbe-Schmitt reaction, highlighting the chemical's adaptability and significance in organic synthesis.

Specifications

Sinonimi

1,4-Benzenedicarboxylic acid, 2-hydroxy- | 2-HYDROXYBENZENE-1,4-DIOIC ACID | 2-hydroxyterephthalate | MFCD09835368 | 2-hydroxybenzene-1,4-dicarboxylic acid | 2-Hydroxyterephthalic acid | Hydroxyterephthalic acid | 2-Hydroxy-1,4-benzenedicarboxylic acid |

Specifiche e purezza

≥98%(HPLC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(HPLC)

Nomi e identificatori

Pubchem Sid

504756359

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756359

Sorrisi canonici

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

IUPAC Name

2-hydroxyterephthalic acid

InChIKey

CDOWNLMZVKJRSC-UHFFFAOYSA-N

INCHI

1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

Isomeri SMILES

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

Peso molecolare

182.13

Reaxy-Rn

2102897

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2102897&ln=

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: Salicylic acids Benzoic acids Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-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 - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 312-317 °C
• Peso molecolare: 182.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 182.022 Da
• Monoisotopic Mass: 182.022 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 225.000
• 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