4-(Methylthio)benzoic Acid - ≥97% , CAS No.13205-48-6

CAS: 13205-48-6 Cat. No.: M158295 Formula: C₈H₈O₂S Peso molecolare: 168.21 Beilstein Registry Number: 2082810 Numero EC: 236-171-5

GRADE & PURITY ≥97%

Synonyms

4-methylsulfanylbenzoic acid | 4-methylsulfanyl-benzoic acid | AS-49312 | 4-(Methylthio)benzoic acid, 97% | Q4SWG87DXN | 4-(Methylsulfanyl)benzoic acid | 4-(methylthio) benzoic acid | FT-0616817 | p-(Methylthio)benzoic acid | DTXSID80157324 | SCHEMBL27422

Storage

Room temperature

Shipped In

Normal

Panoramica

Administration of 4-(methylthio)benzoic acid reduces cisplatin nephrotoxicity in rats. It prevents in vitro DNA binding and mutation induction in Escherichia coli K12。

Specifications

Sinonimi

4-methylsulfanylbenzoic acid | 4-methylsulfanyl-benzoic acid | AS-49312 | 4-(Methylthio)benzoic acid, 97% | Q4SWG87DXN | 4-(Methylsulfanyl)benzoic acid | 4-(methylthio) benzoic acid | FT-0616817 | p-(Methylthio)benzoic acid | DTXSID80157324 | SCHEMBL27422

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

488186165

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186165

Sorrisi canonici

CSC1=CC=C(C=C1)C(=O)O

IUPAC Name

4-methylsulfanylbenzoic acid

InChIKey

KWHCPERWLHBLOT-UHFFFAOYSA-N

INCHI

1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

Isomeri SMILES

CSC1=CC=C(C=C1)C(=O)O

WGK Germania

3

Peso molecolare

168.21

Beilstein

2082810

Reaxy-Rn

2082809

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2082809&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 P-sulfanylbenzoic acids and derivatives
            • Level7 P-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - P-sulfanylbenzoic acids and derivatives
• Direct Parent: P-sulfanylbenzoic acids
• Alternative Parents: Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as p-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 192-196°C
• Peso molecolare: 168.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.025 Da
• Monoisotopic Mass: 168.025 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 139.000
• 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

Domande frequenti

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 room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 13205-48-6, the molecular formula is C8H8O2S, and the molecular weight is 168.21 g/mol. InChIKey KWHCPERWLHBLOT-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.