4-(Trifluoromethoxy)benzyl bromide - ≥97%(GC) , CAS No.50824-05-0

CAS: 50824-05-0 Cat. No.: T123422 Molecular Weight: 255.03 Beilstein Registry Number: 2521451 EC Number: 628-274-2 PubChem CID: 142785

GRADE & PURITY ≥97%(GC)

Synonyms

4-(Trifluoromethoxy)benzylbromide | 4-bromomethyl-1-trifluoromethoxybenzene | MFCD00061238 | 1-bromomethyl-4-trifluoromethoxybenzene | 1-bromomethyl-4-trifluoromethoxy-benzene | bromomethyl-4-trifluoromethoxy-benzene | p-trifluoromethoxy benzyl bromide |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Polymerizations of 4-(trifluoromethoxy)benzyl bromide, via Friedel-Crafts polymerization using aluminum chloride as a catalyst has been reported.[

Specifications

Synonyms

4-(Trifluoromethoxy)benzylbromide | 4-bromomethyl-1-trifluoromethoxybenzene | MFCD00061238 | 1-bromomethyl-4-trifluoromethoxybenzene | 1-bromomethyl-4-trifluoromethoxy-benzene | bromomethyl-4-trifluoromethoxy-benzene | p-trifluoromethoxy benzyl bromide |

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504757249
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757249
• Canonical Smiles: C1=CC(=CC=C1CBr)OC(F)(F)F
• IUPAC Name: 1-(bromomethyl)-4-(trifluoromethoxy)benzene
• InChIKey: JDNPUJCKXLOHOW-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
• Isomeric SMILES: C1=CC(=CC=C1CBr)OC(F)(F)F
• WGK Germany: 3
• PubChem CID: 142785
• Molecular Weight: 255.03
• Beilstein: 2521451
• Reaxy-Rn: 2521451

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Phenoxy compounds Phenol ethers Trihalomethanes Organooxygen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzyl bromide - Phenol ether - Trihalomethane - Organic oxygen compound - Halomethane - Hydrocarbon derivative - Organooxygen compound - 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 benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl group.
• 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

• Sensitivity: Hygroscopic,Moisture sensitive.
• Refractive Index: 1.48
• Boil Point(°C): 79 °C/9 mmHg
• Melt Point(°C): 22-24℃
• Molecular Weight: 255.030 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 253.955 Da
• Monoisotopic Mass: 253.955 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 152.000
• 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