2-Chloroethyl phenyl sulfide - ≥98% , CAS No.5535-49-9

CAS: 5535-49-9 Cat. No.: C101832 Molecular Weight: 172.68 Beilstein Registry Number: 1907116 EC Number: 226-891-8

GRADE & PURITY ≥98%

Synonyms

NSC45458 | NSC-45458 | [(2-Chloroethyl)sulfanyl]benzene | ((2-CHLOROETHYL)THIO)BENZENE | A830603 | [(2-chloroethyl)thio]benzene | SY049286 | 2-Chloroethyl phenyl sulfide, 98% | MFCD00013691 | 1-chloro-2phenylthioethane | 1-chloro-2-phenylthioethane | 2-ph

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2-Chloroethyl phenyl sulfide has been reported as sulfur mustard simulant. It is a chemical-warfare agent (CWA) simulant and its oxidation using hydrothane films has been reported. It is also reported as a simulant for the chemical warfare agent mustard [bis(2-chloroethyl) sulfide]. Its reaction with vesicular functionalized double-chain surfactant (potassium O, O′-didodecylphosphorodithioate) at pH 9.0 borate buffer affords [S-[(2-phenylthio)ethyl]O,O′-didodecylphosphorodithioate]. Its oxidation with H2O2 catalyzed by [MnL](ClO4)2 (L = N,N′,N″-tris(2-hydroxypropyl)-1,4,7-triazacyclononane) afforded 2-chloroethyl phenyl sulfone and phenyl vinyl sulfone.

Specifications

Synonyms

NSC45458 | NSC-45458 | [(2-Chloroethyl)sulfanyl]benzene | ((2-CHLOROETHYL)THIO)BENZENE | A830603 | [(2-chloroethyl)thio]benzene | SY049286 | 2-Chloroethyl phenyl sulfide, 98% | MFCD00013691 | 1-chloro-2phenylthioethane | 1-chloro-2-phenylthioethane | 2-ph

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 488182721
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182721
• Canonical Smiles: C1=CC=C(C=C1)SCCCl
• IUPAC Name: 2-chloroethylsulfanylbenzene
• InChIKey: QDXIHHOPZFCEAP-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
• Isomeric SMILES: C1=CC=C(C=C1)SCCCl
• WGK Germany: 3
• UN Number: 2810
• Molecular Weight: 172.68
• Beilstein: 1907116
• Reaxy-Rn: 1907116
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907116&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 Benzene and substituted derivatives Sulfenyl compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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: 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 & Heat sensitive
• Refractive Index: 1.583
• Flash Point(°F): 219.2 °F
• Flash Point(°C): 104 °C
• Boil Point(°C): 90-91°C/1mmHg
• Molecular Weight: 172.680 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• 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: 79.300
• 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