4-Mercaptobenzoic acid(4-MBA) - ≥99% , CAS No.1074-36-8

CAS: 1074-36-8 Cat. No.: M431355 Formula: C₇H₆O₂S Molecular Weight: 154.19 EC Number: 600-825-1

GRADE & PURITY ≥99%

Synonyms

4-Carboxythiophenol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-mercaptobenzoic acid (4-MBA) is a probe molecule with thiol and carboxylic groups that form a self-assembled monolayers (SAMs) which can be used for the development of surface enhanced raman spectroscopy (SERS) sensors.

Application

Gold nanostructures functionalized with 4-Mercaptobenzoic acid (4-MBA) may exhibit improve catalytic activity. Several studies report 4-MBA as a model analyte for surface enhancement Raman scattering (SERS) substrates.

Specifications

Synonyms

4-Carboxythiophenol

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Pubchem Sid: 488186937
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186937
• Canonical Smiles: C1=CC(=CC=C1C(=O)O)S
• IUPAC Name: 4-sulfanylbenzoic acid
• InChIKey: LMJXSOYPAOSIPZ-UHFFFAOYSA-N
• INCHI: 1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)S
• WGK Germany: 3
• Molecular Weight: 154.19
• Reaxy-Rn: 2206015
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2206015&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class 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
• Class: 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 Thiophenols Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Thiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-sulfanylbenzoic acid - Benzoic acid - Thiophenol - Benzoyl - Arylthiol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ether, alcohol
• Sensitivity: air sensitive
• Melt Point(°C): 215-224°C
• Molecular Weight: 154.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.009 Da
• Monoisotopic Mass: 154.009 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 128.000
• 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