p-Phthalic acid - 10mM in DMSO , CAS No.100-21-0

CAS: 100-21-0 Cat. No.: P420255 Formule: C₈H₆O₄ Poids moléculaire: 166.13 Beilstein Registry Number: 1909333 Numéro CE: 202-830-0

GRADE & PURITY 10mM in DMSO

Synonyms

A852800 | NCGC00091618-02 | terephtalic acid | NCGC00091618-01 | TA 12 | Terephthalic acid, 98% | AC-10250 | AKOS000119464 | WR 16262 | 6S7NKZ40BQ | BP-21157 | CHEBI:15702 | DTXCID006080 | TEREPHTHALIC ACID [HSDB] | Terephthalic acid, SAJ special grade, >

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

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

Specifications

Synonymes

A852800 | NCGC00091618-02 | terephtalic acid | NCGC00091618-01 | TA 12 | Terephthalic acid, 98% | AC-10250 | AKOS000119464 | WR 16262 | 6S7NKZ40BQ | BP-21157 | CHEBI:15702 | DTXCID006080 | TEREPHTHALIC ACID [HSDB] | Terephthalic acid, SAJ special grade, >

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Pubchem Sid

528771486

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771486

Sourires canoniques

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)

Isomères SMILES

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

WGK Allemagne

3

RTECS

WZ0875000

Poids moléculaire

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
• 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: 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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Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 300°C
• Poids moléculaire: 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