2,5-Dimercaptoterephthalic Acid - ≥97% , CAS No.25906-66-5

CAS: 25906-66-5 Cat. No.: B300649 Formula: C₈H₆O₄S₂ Molecular Weight: 230.25 EC Number: 247-330-3

GRADE & PURITY ≥97%

Synonyms

DTXSID20180575 | EINECS 247-330-3 | 2,5-Dimercaptoterephthalicacid | DX88CHD4DD | 2,5-bis(sulfanyl)terephthalic acid | SCHEMBL939857 | 2,5-Disulfanylterephthalic acid | 1,4-Benzenedicarboxylic acid, 2,5-dimercapto- | YSWG190 | 25906-66-5

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID20180575 | EINECS 247-330-3 | 2,5-Dimercaptoterephthalicacid | DX88CHD4DD | 2,5-bis(sulfanyl)terephthalic acid | SCHEMBL939857 | 2,5-Disulfanylterephthalic acid | 1,4-Benzenedicarboxylic acid, 2,5-dimercapto- | YSWG190 | 25906-66-5

Specifications & Purity

≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

Pubchem Sid

488187546

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187546

Canonical Smiles

C1=C(C(=CC(=C1S)C(=O)O)S)C(=O)O

IUPAC Name

2,5-bis(sulfanyl)terephthalic acid

InChIKey

YYGZWQNDFRCZIF-UHFFFAOYSA-N

INCHI

1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)

Isomeric SMILES

C1=C(C(=CC(=C1S)C(=O)O)S)C(=O)O

Molecular Weight

230.25

Reaxy-Rn

2845790

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2845790&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: O-sulfanylbenzoic acids M-sulfanylbenzoic acids Benzoic acids Thiophenols Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Thiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - M-sulfanylbenzoic acid - M-sulfanylbenzoic acid or derivatives - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid - Benzoyl - Thiophenol - Dicarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Arylthiol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organosulfur compound - 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: 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

Chemical and Physical Properties

• Molecular Weight: 230.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 229.971 Da
• Monoisotopic Mass: 229.971 Da
• Topological Polar Surface Area: 76.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 25906-66-5, the molecular formula is C8H6O4S2, and the molecular weight is 230.25 g/mol. InChIKey YYGZWQNDFRCZIF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.