2-Cloroetil fenil sulfuro - ≥98% , CAS No.5535-49-9

CAS: 5535-49-9 Cat. No.: C101832 Peso molecular: 172.68 Beilstein Registry Number: 1907116 Número EC: 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

Conservar a 2-8°C,cargado con argón

Shipped In

Hielo húmedo

Descripción general

el 2-cloroetil fenil sulfuro se ha utilizado como simulante de la mostaza azufrada. Es un simulante de agente de guerra química (CWA) y se ha informado de su oxidación utilizando películas de hidrotano. También se ha descrito como simulante del agente de guerra química mostaza [bis(2-cloroetil) sulfuro]. Su reacción con un tensioactivo vesicular funcionalizado de doble cadena (O,O′-didodecilfosforoditioato de potasio) a pH 9,0 en tampón de borato produce [S-[(2-feniltio)etil]O,O′-didodecilfosforoditioato]. Su oxidación con H2O2 catalizada por [MnL](ClO4)2 (L = N,N′,N″-tris(2-hidroxipropil)-1,4,7-triazaciclonano) produjo 2-cloroetil fenil sulfona y fenil vinil sulfona.

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, cargado con argón

Enviado en

Hielo húmedo

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488182721
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182721
• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC=C(C=C1)SCCCl
• WGK Alemania: 3
• Número ONU: 2810
• Peso molecular: 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
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Air & Heat sensitive
• Índice de refracción: 1.583
• Punto de inflamación (°F): 219.2 °F
• Punto de inflamación (°C): 104 °C
• Punto de ebullición (°C): 90-91°C/1mmHg
• Peso molecular: 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