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

CAS: 696-63-9 Cat. No.: M766731 Formula: CH₃OC₆H₄SH 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