4-Chloro-3-(trifluoromethoxy)benzyl bromide - ≥95% , CAS No.886500-93-2

CAS: 886500-93-2 Cat. No.: B195591 Molecular Weight: 289.48 EC Number: 679-355-4

GRADE & PURITY ≥95%

Synonyms

4-(Bromomethyl)-1-chloro-2-(trifluoromethoxy)benzene|886500-93-2|4-Chloro-3-(trifluoromethoxy)benzyl bromide|C8H5BrClF3O|4-chloro-3-trifluoromethoxybenzyl bromide|SCHEMBL934710|DTXSID00590653|CL8725|MFCD06660249|AKOS015920255|DS-1416|4-Chloro-3-(trifluoro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(Bromomethyl)-1-chloro-2-(trifluoromethoxy)benzene | 886500-93-2 | 4-Chloro-3-(trifluoromethoxy)benzyl bromide | C8H5BrClF3O | 4-chloro-3-trifluoromethoxybenzyl bromide | SCHEMBL934710 | DTXSID00590653 | CL8725 | MFCD06660249 | AKOS015920255 | DS-1416 | 4-Chloro-3-(trifluoro

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768627
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768627
• Canonical Smiles: C1=CC(=C(C=C1CBr)OC(F)(F)F)Cl
• IUPAC Name: 4-(bromomethyl)-1-chloro-2-(trifluoromethoxy)benzene
• InChIKey: LAZINNAFCZCHLJ-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrClF3O/c9-4-5-1-2-6(10)7(3-5)14-8(11,12)13/h1-3H,4H2
• Isomeric SMILES: C1=CC(=C(C=C1CBr)OC(F)(F)F)Cl
• Molecular Weight: 289.48
• Reaxy-Rn: 15640540
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15640540&ln=

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 Chlorobenzenes Aryl chlorides Trihalomethanes Organooxygen compounds Organofluorides Organochlorides Organobromides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzyl bromide - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Trihalomethane - Alkyl bromide - Organofluoride - Organochloride - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Alkyl halide - Alkyl fluoride - 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

• Solubility: Not miscible or difficult to mix with water.
• Molecular Weight: 289.470 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 287.916 Da
• Monoisotopic Mass: 287.916 Da
• Topological Polar Surface Area: 9.200 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