2-Hydroxy-3-(methylthio)benzoic acid - ≥97% , CAS No.67127-64-4

CAS: 67127-64-4 Cat. No.: H978310 Formula: C₈H₈O₃S Peso molecolare: 184.210

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

CSC1=CC=CC(=C1O)C(=O)O

IUPAC Name

2-hydroxy-3-methylsulfanylbenzoic acid

InChIKey

TZRMFKCHBWZNIF-UHFFFAOYSA-N

INCHI

1S/C8H8O3S/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)

Peso molecolare

184.210

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 M-sulfanylbenzoic acids and derivatives
            • Level7 M-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - M-sulfanylbenzoic acids and derivatives
• Direct Parent: M-sulfanylbenzoic acids
• Alternative Parents: Salicylic acids Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Sulfenyl compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - M-sulfanylbenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Alkylarylthioether - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Thioether - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as m-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, 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

Proprietà chimiche e fisiche

• Peso molecolare: 184.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 184.019 Da
• Monoisotopic Mass: 184.019 Da
• Topological Polar Surface Area: 82.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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.

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

The CAS Number is 67127-64-4, the molecular formula is C8H8O3S, and the molecular weight is 184.210 g/mol. InChIKey TZRMFKCHBWZNIF-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.