4-Bromo-1-(bromomethyl)-2-(trifluoromethyl)benzene - ≥98% , CAS No.335013-18-8

CAS: 335013-18-8 Cat. No.: B192802 Molecular Weight: 317.93 EC Number: 980-514-8

GRADE & PURITY ≥98%

Synonyms

4-BROMO-1-(BROMOMETHYL)-2-(TRIFLUOROMETHYL)BENZENE|335013-18-8|4-bromo-2-(trifluoromethyl)benzyl bromide|4-BROMO-2-TRIFLUOROMETHYLBENZYL BROMIDE|Benzene, 4-bromo-1-(bromomethyl)-2-(trifluoromethyl)-|MFCD13185414|C8H5Br2F3|SCHEMBL195156|DTXSID00697373|CL87

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-BROMO-1-(BROMOMETHYL)-2-(TRIFLUOROMETHYL)BENZENE | 335013-18-8 | 4-bromo-2-(trifluoromethyl)benzyl bromide | 4-BROMO-2-TRIFLUOROMETHYLBENZYL BROMIDE | Benzene, 4-bromo-1-(bromomethyl)-2-(trifluoromethyl)- | MFCD13185414 | C8H5Br2F3 | SCHEMBL195156 | DTXSID00697373 | CL87

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Br)C(F)(F)F)CBr
• IUPAC Name: 4-bromo-1-(bromomethyl)-2-(trifluoromethyl)benzene
• InChIKey: KYIYLQNLZYNVQY-UHFFFAOYSA-N
• INCHI: 1S/C8H5Br2F3/c9-4-5-1-2-6(10)3-7(5)8(11,12)13/h1-3H,4H2
• Isomeric SMILES: C1=CC(=C(C=C1Br)C(F)(F)F)CBr
• Molecular Weight: 317.93
• Reaxy-Rn: 14522234
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14522234&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: Benzyl bromides Bromobenzenes Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzyl halide - Benzyl bromide - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alkyl bromide - 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: 317.930 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 317.869 Da
• Monoisotopic Mass: 315.871 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 169.000
• 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