4-(Methylthio)benzyl chloride - ≥97% , CAS No.874-87-3

CAS: 874-87-3 Cat. No.: M101851 Molecular Weight: 172.68 EC Number: 212-870-0

GRADE & PURITY ≥97%

Synonyms

1-(chloromethyl)-4-methylsulfanylbenzene | 4-Chloromethyl | 4-chloromethylthioanisole | 1-(chloromethyl)-4-(methylsulfanyl)benzene | 1-(Chloromethyl)-4-(methylthio)benzene | AB05549 | H10874 | 4-(Chloromethyl)thioanisole | EINECS 212-870-0 | FS-4564 | Ben

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application

4-(Methylthio)benzyl chloride is used as pharmaceutical intermediate.

Specifications

Synonyms

1-(chloromethyl)-4-methylsulfanylbenzene | 4-Chloromethyl | 4-chloromethylthioanisole | 1-(chloromethyl)-4-(methylsulfanyl)benzene | 1-(Chloromethyl)-4-(methylthio)benzene | AB05549 | H10874 | 4-(Chloromethyl)thioanisole | EINECS 212-870-0 | FS-4564 | Ben

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: CSC1=CC=C(C=C1)CCl
• IUPAC Name: 1-(chloromethyl)-4-methylsulfanylbenzene
• InChIKey: VWVZFHRDLPHBEG-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
• Isomeric SMILES: CSC1=CC=C(C=C1)CCl
• WGK Germany: 3
• UN Number: 1760
• Molecular Weight: 172.68
• Reaxy-Rn: 1907117
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907117&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl chlorides
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Sulfenyl compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Benzyl chloride - Thiophenol ether - Alkylarylthioether - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl chlorides. These are organic compounds containing a benzene skeleton substituted with a chloromethyl group.
• 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: It hydrolyzes in water.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.602
• Flash Point(°F): >110°(230°F)
• Flash Point(°C): >110°(230°F)
• Boil Point(°C): 132°C/22mm
• Molecular Weight: 172.680 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 172.011 Da
• Monoisotopic Mass: 172.011 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 87.300
• 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