5-Bromo-2-(methylsulfonyl)benzotrifluoride - ≥98% , CAS No.300356-32-5

CAS: 300356-32-5 Cat. No.: B183521 Molecular Weight: 303.1

GRADE & PURITY ≥98%

Synonyms

MFCD13195738 | 4-Bromo-1-(methylsulfonyl)-2-(trifluoromethyl)benzene | AKOS015888955 | BS-27810 | 4-Bromo-1-(methanesulfonyl)-2-(trifluoromethyl)benzene | 5-Bromo-2-(methylsulphonyl)benzotrifluoride | Benzene, 4-bromo-1-(methylsulfonyl)-2-(trifluoromethyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD13195738 | 4-Bromo-1-(methylsulfonyl)-2-(trifluoromethyl)benzene | AKOS015888955 | BS-27810 | 4-Bromo-1-(methanesulfonyl)-2-(trifluoromethyl)benzene | 5-Bromo-2-(methylsulphonyl)benzotrifluoride | Benzene, 4-bromo-1-(methylsulfonyl)-2-(trifluoromethyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=C(C=C(C=C1)Br)C(F)(F)F
• IUPAC Name: 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene
• InChIKey: DJWJDMOGILQESS-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrF3O2S/c1-15(13,14)7-3-2-5(9)4-6(7)8(10,11)12/h2-4H,1H3
• Isomeric SMILES: CS(=O)(=O)C1=C(C=C(C=C1)Br)C(F)(F)F
• Molecular Weight: 303.1
• Reaxy-Rn: 11546648
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11546648&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzenesulfonyl compounds Bromobenzenes Aryl bromides Sulfones Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonyl group - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfonyl - Sulfone - Alkyl fluoride - Organofluoride - Organobromide - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 303.100 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 301.922 Da
• Monoisotopic Mass: 301.922 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 320.000
• 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