3,5-Bis(trifluoromethyl)benzyl chloride - ≥98% , CAS No.75462-59-8

CAS: 75462-59-8 Cat. No.: B120166 Molecular Weight: 262.58 Beilstein Registry Number: 656502 EC Number: 278-216-1

GRADE & PURITY ≥98%

Synonyms

EINECS 278-216-1 | PS-10640 | AKOS005255075 | DTXSID90226393 | SCHEMBL140938 | 1-chloromethyl-3,5-bis(trifluoromethyl)benzene | CK2007 | B3641 | 1-(Chloromethyl)-3,5-bis(trifluoromethyl)benzene # | AM1177 | AB01004 | 3,5-bistrifluoromethylbenzyl chloride

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application：

3,5-Bis(trifluoromethyl)benzyl chloride has been used in the preparation of 1-(azidomethyl)-3,5-bis-(trifluoromethyl)benzene. 1-(azidomethyl)-3,5-bis-(trifluoromethyl)benzene, in 94% yield by an efficient nucleophilic substitution reaction between 3,5-bis-(trifluoromethyl)benzyl chloride, 4, and sodium azide.

Specifications

Synonyms

EINECS 278-216-1 | PS-10640 | AKOS005255075 | DTXSID90226393 | SCHEMBL140938 | 1-chloromethyl-3, 5-bis(trifluoromethyl)benzene | CK2007 | B3641 | 1-(Chloromethyl)-3, 5-bis(trifluoromethyl)benzene # | AM1177 | AB01004 | 3, 5-bistrifluoromethylbenzyl chloride

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756937
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756937
• Canonical Smiles: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CCl
• IUPAC Name: 1-(chloromethyl)-3,5-bis(trifluoromethyl)benzene
• InChIKey: OINTXXMBRBLMHH-UHFFFAOYSA-N
• INCHI: 1S/C9H5ClF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
• Isomeric SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CCl
• WGK Germany: 3
• Molecular Weight: 262.58
• Beilstein: 656502
• Reaxy-Rn: 656502
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=656502&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 chlorides Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzyl halide - Benzyl chloride - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alkyl chloride - 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: Slightly soluble in water
• Sensitivity: Moisture Sensitive
• Flash Point(°F): 159.8 °F
• Flash Point(°C): 71°C
• Boil Point(°C): 84°C
• Melt Point(°C): 29-33°C
• Molecular Weight: 262.580 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 261.998 Da
• Monoisotopic Mass: 261.998 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 211.000
• 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