3-Bromo-5-trifluoromethylthioanisole - ≥98% , CAS No.1072944-92-3

CAS: 1072944-92-3 Cat. No.: B179173 Peso molecular: 271.1

GRADE & PURITY ≥98%

Synonyms

1-Bromo-3-(methylsulfanyl)-5-(trifluoromethyl)benzene | E90477 | 1072944-92-3 | SCHEMBL22546678 | 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene | MFCD11504946 | AKOS015834174 | FT-0710171 | BS-23073 | MJVCLKAKVIMBLZ-UHFFFAOYSA-N | 3-BROMO-5-TRIFLUOR

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-Bromo-3-(methylsulfanyl)-5-(trifluoromethyl)benzene | E90477 | 1072944-92-3 | SCHEMBL22546678 | 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene | MFCD11504946 | AKOS015834174 | FT-0710171 | BS-23073 | MJVCLKAKVIMBLZ-UHFFFAOYSA-N | 3-BROMO-5-TRIFLUOR

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CSC1=CC(=CC(=C1)C(F)(F)F)Br
• IUPAC Name: 1-bromo-3-methylsulfanyl-5-(trifluoromethyl)benzene
• InChIKey: MJVCLKAKVIMBLZ-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrF3S/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3
• Isómeros SMILES: CSC1=CC(=CC(=C1)C(F)(F)F)Br
• Peso molecular: 271.1
• Reaxy-Rn: 54796660
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54796660&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Thiophenol ethers Bromobenzenes Alkylarylthioethers Aryl bromides Sulfenyl compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aryl thioether - Thiophenol ether - Alkylarylthioether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfenyl compound - Thioether - Organohalogen compound - Organosulfur compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organobromide - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Peso molecular: 271.100 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 269.933 Da
• Monoisotopic Mass: 269.933 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• 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