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

CAS: 100-21-0 Cat. No.: P420255 Fórmula: C₈H₆O₄ Peso molecular: 166.13 Beilstein Registry Number: 1909333 Número EC: 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

Descripción general

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

Sinónimos

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, >

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

Pubchem Sid

528771486

Pubchem Sid Url

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

Sonrisas canónicas

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)

Isómeros SMILES

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

WGK Alemania

3

RTECS

WZ0875000

Peso molecular

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
    • Clase 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
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Curvularia lunata (722 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 300°C
• Peso molecular: 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