3-Mercaptophenol - ≥96% , CAS No.40248-84-8

CAS: 40248-84-8 Cat. No.: M101785 Formula: HSC₆H₄OH Molecular Weight: 126.18 Beilstein Registry Number: 6(2)827 EC Number: 609-803-6

GRADE & PURITY ≥96%

Synonyms

EN300-134541 | MFCD01317829 | 3-Hydroxy thiophenol | Phenol, 3-mercapto- | 3-Mercaptophenol | 3-mercapto-phenol | 3-sulfanylphenol | A825011 | InChI=1/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H | 3-Hydroxythiophenol | m-Hydroxy Thiophenol | AKOS007930181 | H1196

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-mercaptophenol coated cantilevers can be used as formaldehyde sensors since it is highly selective towards formaldehyde and can show highest downward deflection on coming in contact with it.
3-mercaptophenol may be used in the synthesis of the following: · 4-(3-hydroxyphenylthio)naphthalene-1,2-dione, which shows fluorosence emission · [C6H4-1-(SPPh2)-3-(OPPh2)], a non-symmetric ligand which can combine with PdCl2 to form a pincer complex

Specifications

Synonyms

EN300-134541 | MFCD01317829 | 3-Hydroxy thiophenol | Phenol, 3-mercapto- | 3-Mercaptophenol | 3-mercapto-phenol | 3-sulfanylphenol | A825011 | InChI=1/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H | 3-Hydroxythiophenol | m-Hydroxy Thiophenol | AKOS007930181 | H1196

Specifications & Purity

≥96%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504761322
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761322
• Canonical Smiles: C1=CC(=CC(=C1)S)O
• IUPAC Name: 3-sulfanylphenol
• InChIKey: DOFIAZGYBIBEGI-UHFFFAOYSA-N
• INCHI: 1S/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
• Isomeric SMILES: C1=CC(=CC(=C1)S)O
• WGK Germany: 3
• UN Number: 1760
• Molecular Weight: 126.18
• Beilstein: 6(2)827
• Reaxy-Rn: 1926135
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1926135&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Thiols Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Arylthiol - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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

• Sensitivity: air sensitive
• Refractive Index: 1.627
• Flash Point(°C): 96°C
• Boil Point(°C): 242-243 °C
• Melt Point(°C): 16-17°C
• Molecular Weight: 126.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 126.014 Da
• Monoisotopic Mass: 126.014 Da
• Topological Polar Surface Area: 21.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.900
• 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

References

1. Shuyan Ruan, Ru Liu, Xi Chen, Qian Huang, Chongxin Xiao, Ruiyun You, Luqiang Huang, Yunzhen Liu, Jingbo Chen, Xiufeng Xiao, Qingqiang Lin, Yudong Lu.  (2023)  Determination of H2O2 and its antioxidant activity by BCM@Au NPs ratiometric SERS sensor.  TALANTA,      [PMID:37890373] [10.1016/j.talanta.2023.125323]

2. Chen Hua-Ying, Guo Dan, Gan Zhen-Fei, Jiang Lei, Chang Shuai, Li Da-Wei.  (2018)  A phenylboronate-based SERS nanoprobe for detection and imaging of intracellular peroxynitrite.  MICROCHIMICA ACTA,  186  (1): (1-8).  [PMID:30535866] [10.1007/s00604-018-3129-3]

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 40248-84-8, the molecular formula is HSC6H4OH, and the molecular weight is 126.18 g/mol. InChIKey DOFIAZGYBIBEGI-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.