p-Phthalic acid（PTA） - ≥99% , CAS No.100-21-0

CAS: 100-21-0 Cat. No.: P108506 Formula: C₈H₆O₄ Peso molecolare: 166.13 Beilstein Registry Number: 1909333 Numero EC: 202-830-0

GRADE & PURITY ≥99%

Synonyms

benzene-1,4-dicarboxylic acid | p-Benzenedicarboxylic acid | 1,4-Benzenedicarboxylic acid | Acide terephtalique | TEREPHTHALIC ACID | Tephthol | para-Phthalic acid | 1,4-dicarboxybenzene | p-Dicarboxybenzene | p-Carboxybenzoic acid

Storage

Room temperature

Shipped In

Normal

Panoramica

Terephthalic acid (TPA) can be synthesized from bio-based materials for a variety of applications, which include the production of polyester fiber, non-fiber field, PET bottles, synthetic perfumes and medicines

Application：

Terephthalic acid can be used: As a monomer in the synthesis of poly(butylene terephthalate) (PBT), a type of polyester, that is used in various fields including Automotive components, textile Industry, packaging materials, electrical and electronic components；As an organic ligand in the synthesis of the cobalt(II) metal–organic framework (MOFs), which finds applications in electrochemical energy storage, catalysis, optoelectronics, and water treatment；Terephthalic acid (TPA) can be synthesized from bio-based materials for a variety of applications, which include the production of polyester fiber, non-fiber field, PET bottles, synthetic perfumes and medicines.
Terephthalic acid is used as a linker molecule in the preparation of metal-organic frameworks (MOFs).

Specifications

Sinonimi

benzene-1,4-dicarboxylic acid | p-Benzenedicarboxylic acid | 1,4-Benzenedicarboxylic acid | Acide terephtalique | TEREPHTHALIC ACID | Tephthol | para-Phthalic acid | 1,4-dicarboxybenzene | p-Dicarboxybenzene | p-Carboxybenzoic acid

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

488180460

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180460

Sorrisi canonici

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

IUPAC Name

terephthalic acid

InChIKey

KKEYFWRCBNTPAC-UHFFFAOYSA-N

INCHI

1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

Isomeri SMILES

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

WGK Germania

3

RTECS

WZ0875000

Peso molecolare

166.13

Beilstein

1909333

Reaxy-Rn

1909333

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1909333&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: Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives 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 - Carboxylic acid derivative - 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: benzenedicarboxylic acid

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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: slightly soluble in water (0,017 g/L at 25°C)
• Punto di fusione (°C): 300°C
• Peso molecolare: 166.130 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 166.027 Da
• Monoisotopic Mass: 166.027 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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