4-(Methylmercapto)phenol - ≥98% , CAS No.1073-72-9

CAS: 1073-72-9 Cat. No.: M100813 Molecular Weight: 140.2 EC Number: 214-031-4

GRADE & PURITY ≥98%

Synonyms

FT-0616822 | 4-(METHYLSULFENYL)PHENOL | UNII-9T83QI0Z1L | 4-methylsulfanylphenol | 4-methylsulfanyl-phenol | M0441 | 9T83QI0Z1L | 4-methylmercapto-phenol | STL388046 | 1-HYDROXY,4-METHYLTHIO-BENZENE (4-METHYLTHIO-PHENOL) | p-Hydroxyphenyl methyl sulfide

Storage

Room temperature

Shipped In

Normal

Overview

Product Description：

4-(Methylmercapto)phenol (4MP) mediates the removal of benzyloxycarbonyl and O-benzyl protecting groups by accepting the benzyl groups during the acidolytic cleavage with trifluoroacetic acid. The presence of hydroxyl group in the para position enhances the rate of hydrodesulfurization (HDS) of 4MP.

Product Application：

[4-(Methylthio)phenol] may be used in the preparation of phosphoramidodithioate intermediates for the synthesis of sulprofos amidate.

Specifications

Synonyms

FT-0616822 | 4-(METHYLSULFENYL)PHENOL | UNII-9T83QI0Z1L | 4-methylsulfanylphenol | 4-methylsulfanyl-phenol | M0441 | 9T83QI0Z1L | 4-methylmercapto-phenol | STL388046 | 1-HYDROXY, 4-METHYLTHIO-BENZENE (4-METHYLTHIO-PHENOL) | p-Hydroxyphenyl methyl sulfide

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181937
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181937
• Canonical Smiles: CSC1=CC=C(C=C1)O
• IUPAC Name: 4-methylsulfanylphenol
• InChIKey: QASBCTGZKABPKX-UHFFFAOYSA-N
• INCHI: 1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
• Isomeric SMILES: CSC1=CC=C(C=C1)O
• WGK Germany: 3
• RTECS: SM1578500
• Molecular Weight: 140.2
• Reaxy-Rn: 2041507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041507&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Alkylarylthioethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Sulfenyl compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkylarylthioether - Phenol - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• External Descriptors: aryl sulfide - phenols

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

• Solubility: souble in Methanol
• Boil Point(°C): 154°C/19mmHg
• Melt Point(°C): 86°C
• Molecular Weight: 140.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 140.03 Da
• Monoisotopic Mass: 140.03 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 77.000
• 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

References

1. Jingfeng Li, Zhaoyi An, Junyang Sun, Chunyan Tan, Dan Gao, Ying Tan, Yuyang Jiang.  (2020)  Highly Selective Oxidation of Organic Sulfides by a Conjugated Polymer as the Photosensitizer for Singlet Oxygen Generation.  ACS Applied Materials & Interfaces,      [PMID:32658457] [10.1021/acsami.0c10162]