3-(Trifluoromethyl)benzyl chloride - ≥99% , CAS No.705-29-3

CAS: 705-29-3 Cat. No.: T109780 Molecular Weight: 194.58 Beilstein Registry Number: 743242 EC Number: 211-884-4 PubChem CID: 69716

GRADE & PURITY ≥99%

Synonyms

InChI=1/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2 | 3-trifluoromethyl benzyl chloride | alpha-Chloro-3-trifluoromethyltoluene | m-Trifluoromethylbenzyl chloride | 3-Chloromethylbenzotrifluoride | NSC 5227 | 1-chloromethyl-3-trifluoromethyl-benzene

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Describtion:

3-(Trifluoromethyl)benzyl chloride reacts with sodium salts of N,N-disubstituted dithiocarbamic acids to yield series of dithiocarbamates.

Product Application：

3-(Trifluoromethyl)benzyl chloride was used in the synthesis of 4-nitro-3-trifluoromethyl-[N-(4-hydroxyphenyl)]benzamide.

Specifications

Synonyms

InChI=1/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10, 11)12/h1-4H, 5H2 | 3-trifluoromethyl benzyl chloride | alpha-Chloro-3-trifluoromethyltoluene | m-Trifluoromethylbenzyl chloride | 3-Chloromethylbenzotrifluoride | NSC 5227 | 1-chloromethyl-3-trifluoromethyl-benzene

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)CCl
• IUPAC Name: 1-(chloromethyl)-3-(trifluoromethyl)benzene
• InChIKey: XGASTRVQNVVYIZ-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCl
• WGK Germany: 3
• PubChem CID: 69716
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 194.58
• Beilstein: 743242
• Reaxy-Rn: 743242

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

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.464
• Flash Point(°F): 118.4 °F
• Flash Point(°C): 120 °F
• Boil Point(°C): 70°C/12mmHg
• Molecular Weight: 194.580 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.011 Da
• Monoisotopic Mass: 194.011 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 144.000
• 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