4-(Trifluoromethyl)benzyl bromide - ≥98% , CAS No.402-49-3

CAS: 402-49-3 Cat. No.: T113616 Molecular Weight: 239.03 Beilstein Registry Number: 638980 EC Number: 206-947-8

GRADE & PURITY ≥98%

Synonyms

4-trifluoromethyl benzyl bromide | 4-trifluoromethylphenylmethyl bromide | 6-methyl-2-(pyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one | [4-(trifluoromethyl)-phenyl]methyl bromide | 4-(Bromomethyl)benzotrifluoride | A'-Bromo-A,A,A-trifluoro-p-xylene | W-10637

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

4-trifluoromethyl benzyl bromide | 4-trifluoromethylphenylmethyl bromide | 6-methyl-2-(pyrrolidin-1-yl)-3, 4-dihydropyrimidin-4-one | [4-(trifluoromethyl)-phenyl]methyl bromide | 4-(Bromomethyl)benzotrifluoride | A'-Bromo-A, A, A-trifluoro-p-xylene | W-10637

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756891
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756891
• Canonical Smiles: C1=CC(=CC=C1CBr)C(F)(F)F
• IUPAC Name: 1-(bromomethyl)-4-(trifluoromethyl)benzene
• InChIKey: IKSNDOVDVVPSMA-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
• Isomeric SMILES: C1=CC(=CC=C1CBr)C(F)(F)F
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 239.03
• Beilstein: 638980
• Reaxy-Rn: 638980

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 Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzyl halide - Benzyl 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

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Sensitivity: light & air & Moisture sensitive
• Freezing Point(°C): 31 °C
• Refractive Index: 1.484
• Flash Point(°F): 190.4℉
• Flash Point(°C): 88℃
• Boil Point(°C): 65-69°C
• Melt Point(°C): 30-34°C
• Molecular Weight: 239.030 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 237.96 Da
• Monoisotopic Mass: 237.96 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 136.000
• 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

References

1. Kainan Kang, Yubao Lan, Zhengang Han, Yaqi Zhao, Shuying Li, Hui Xiao, Yanjun Feng, Xiaoquan Lu.  (2026)  Significantly Improving the Electrochemiluminescence of Organic Luminophores by Regulating the Intermolecular Spacing via Flexible Alkyl Molecular Chains.  ANALYTICAL CHEMISTRY,      [PMID:41556659] [10.1021/acs.analchem.5c06396]