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

CAS: 100-21-0 Cat. No.: P420255 Formula: C₈H₆O₄ Molecular Weight: 166.13 Beilstein Registry Number: 1909333 EC Number: 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

Overview

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

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, >

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Pubchem Sid

528771486

Pubchem Sid Url

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

Canonical Smiles

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)

Isomeric SMILES

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

WGK Germany

3

RTECS

WZ0875000

Molecular Weight

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
    • Class 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
• Class: 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

Associated Targets(Human)

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

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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Associated Targets(non-human)

Mus musculus (284745 Activities)

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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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Mechanisms of Action

Chemical and Physical Properties

• x_melt_point_char: 300°C
• Molecular Weight: 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