4-Bromo-2-(trifluoromethoxy)thioanisole - ≥98% , CAS No.647856-10-8

CAS: 647856-10-8 Cat. No.: B1059967 Peso molecular: 287.1 PubChem CID: 18711473

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CSC1=C(C=C(C=C1)Br)OC(F)(F)F
• IUPAC Name: 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene
• InChIKey: ZUPJPCAGWVXHQV-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrF3OS/c1-14-7-3-2-5(9)4-6(7)13-8(10,11)12/h2-4H,1H3
• Isómeros SMILES: CSC1=C(C=C(C=C1)Br)OC(F)(F)F
• PubChem CID: 18711473
• Peso molecular: 287.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Thiophenol ethers Phenoxy compounds Bromobenzenes Alkylarylthioethers Aryl bromides Trihalomethanes Sulfenyl compounds Organooxygen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Aryl thioether - Thiophenol ether - Phenol ether - Alkylarylthioether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Trihalomethane - Sulfenyl compound - Thioether - Alkyl fluoride - Organofluoride - Organobromide - Organohalogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 287.100 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 285.927 Da
• Monoisotopic Mass: 285.927 Da
• Topological Polar Surface Area: 34.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 188.000
• 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