4-Methoxythiophenol - ≥97% , CAS No.696-63-9

CAS: 696-63-9 Cat. No.: M766731 Molecular Weight: 140.2 Beilstein Registry Number: 1446910 EC Number: 211-799-2

GRADE & PURITY ≥97%

Synonyms

4-Methoxybenzenethiol | 4-Mercaptoanisole

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-Methoxythiophenol was used in preparing samples for self-assembled monolayers (SAM′s) characterization and to study SAM’s effect on both n- and p-channel organic thin film transistors. 4-Methoxythiophenol was used in cesium fluoride-Celite catalyzed preparation of thioethers and thioesters.

Specifications

Synonyms

4-Methoxybenzenethiol | 4-Mercaptoanisole

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)S
• IUPAC Name: 4-methoxybenzenethiol
• InChIKey: NIFAOMSJMGEFTQ-UHFFFAOYSA-N
• INCHI: 1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)S
• WGK Germany: 3
• RTECS: DC1800000
• UN Number: 2810
• Packing Group: III
• Molecular Weight: 140.2
• Beilstein: 1446910
• Reaxy-Rn: 1446910
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1446910&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: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Thiophenol - Phenol ether - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Arylthiol - Ether - 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

• Solubility: Not miscible or difficult to mix.
• Sensitivity: Air sensitive.
• Refractive Index: 1.5831
• Flash Point(°F): 204.8 °F
• Flash Point(°C): 96 °C
• Boil Point(°C): 100-103°C/13mmHg
• Molecular Weight: 140.200 g/mol
• XLogP3: 2.300
• 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: 10.200 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. Jia Ming-Yang, Zhou Yue-Wen, Yang Jun-Lei, Liu Qinlei, Cai Zhen-Feng.  (2025)  Catalyst-free Ullmann coupling in aqueous microdroplets.  Nature Communications,  16  (1): (1-9).  [PMID:40796741] [10.1038/s41467-025-62706-w]

2. Xiao-Juan Li, Ming-Yu Qi, Jing-Yu Li, Chang-Long Tan, Zi-Rong Tang, Yi-Jun Xu.  (2023)  Visible light-driven dehydrocoupling of thiols to disulfides and H2 evolution over PdS-decorated ZnIn2S4 composites.  CHINESE JOURNAL OF CATALYSIS,      [PMID:] [10.1016/S1872-2067(23)64481-X]

3. Niu Wu, Di Wu, Yueyi Shen, Li-e Liu, Lihua Ding, Yongjun Wu, Ningge Jian.  (2023)  Fast and sensitive detection of highly toxic thiophenol using β-CD modified nanofibers membrane with promoted fluorescence response.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2023.134431]

4. Ming-Hui Sun, Ming-Yu Qi, Zi-Rong Tang, Yi-Jun Xu.  (2022)  Dual cocatalysts decorated CdS nanoparticles for efficient dehydrocoupling of thiols into disulfides.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2022.122019]

5. Li Yanzhou, Jiang Xiaoming, Fu Zhihua, Huang Qingqing, Wang Guan-E., Deng Wei-Hua, Wang Chen, Li Zhenzhu, Yin Wanjian, Chen Banglin, Xu Gang.  (2020)  Coordination assembly of 2D ordered organic metal chalcogenides with widely tunable electronic band gaps.  Nature Communications,  11  (1): (1-9).  [PMID:31937787] [10.1038/s41467-019-14136-8]

6. Yiyue Zhang, Liangjing Zhang, Liang Hu, Shaolong Huang, Zhengyuan Jin, Min Zhang, Xiaoyong Huang, Jianguo Lu, Shuangchen Ruan, Yu-Jia Zeng.  (2018)  Multifunctional Zn–Al layered double hydroxides for surface-enhanced Raman scattering and surface-enhanced infrared absorption.  DALTON TRANSACTIONS,  48  (2): (426-434).  [PMID:30403237] [10.1039/C8DT03807D]

7. Hao Hao, Meng Liu, Ge Tang, Yi Liu, Feng-Lei Jiang.  (2024)  CdSe/ZnS Quantum Dots with Enhanced Stability and Conductivity by Thiolphenyl Ligands for Displays.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c01133]