1-Bromo-4-(trifluoromethylthio)benzene - ≥97% , CAS No.333-47-1

CAS: 333-47-1 Cat. No.: B123709 Peso molecular: 257.07 Beilstein Registry Number: 2361926 Número EC: 625-552-5

GRADE & PURITY ≥97%

Synonyms

333-47-1|4-(Trifluoromethylthio)bromobenzene|4-Bromophenyl trifluoromethyl sulphide|1-Bromo-4-trifluoromethylthiobenzene|4-Bromophenyl trifluoromethyl sulfide|1-bromo-4-(trifluoromethylsulfanyl)benzene|4-bromo-1-(trifluoromethylthio)benzene|1-Bromo-4-[(Tr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

333-47-1 | 4-(Trifluoromethylthio)bromobenzene | 4-Bromophenyl trifluoromethyl sulphide | 1-Bromo-4-trifluoromethylthiobenzene | 4-Bromophenyl trifluoromethyl sulfide | 1-bromo-4-(trifluoromethylsulfanyl)benzene | 4-bromo-1-(trifluoromethylthio)benzene | 1-Bromo-4-[(Tr

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504760056
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760056
• Sonrisas canónicas: C1=CC(=CC=C1SC(F)(F)F)Br
• IUPAC Name: 1-bromo-4-(trifluoromethylsulfanyl)benzene
• InChIKey: CQQBVMXLTBXNLB-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrF3S/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
• Isómeros SMILES: C1=CC(=CC=C1SC(F)(F)F)Br
• WGK Alemania: 3
• Peso molecular: 257.07
• Beilstein: 2361926
• Reaxy-Rn: 2361926
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2361926&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 Bromobenzenes Alkylarylthioethers Aryl bromides Trihalomethanes Sulfenyl compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Trihalomethane - Sulfenyl compound - Organobromide - Organohalogen compound - Halomethane - Alkyl halide - Organofluoride - Hydrocarbon derivative - Alkyl fluoride - 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

• Índice de refracción: 1.517
• Punto de inflamación (°C): 83°C
• Punto de ebullición (°C): 199-200 °C
• Peso molecular: 257.070 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 255.917 Da
• Monoisotopic Mass: 255.917 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 140.000
• 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