2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate - ≥98% , CAS No.23165-49-3

CAS: 23165-49-3 Cat. No.: B301181 Molecular Weight: 237.63 Beilstein Registry Number: 2112809 EC Number: 623-226-7

GRADE & PURITY ≥98%

Synonyms

23165-49-3|2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate|1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene|2-chloro-5-(trifluoromethyl)phenylisothiocyanate|Benzene, 1-chloro-2-isothiocyanato-4-(trifluoromethyl)-|2-Chloro-5-trifluoromethylphenyl iso

Storage

Room temperature

Shipped In

Normal

Overview

2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate is an organic building block. Its enthalpy of vaporization at boiling point (512.15K) has been reported to be 45.053kjoule/mol

Specifications

Synonyms

23165-49-3 | 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate | 1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene | 2-chloro-5-(trifluoromethyl)phenylisothiocyanate | Benzene, 1-chloro-2-isothiocyanato-4-(trifluoromethyl)- | 2-Chloro-5-trifluoromethylphenyl iso

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)N=C=S)Cl
• IUPAC Name: 1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene
• InChIKey: KHTMKXDMVYHDSY-UHFFFAOYSA-N
• INCHI: 1S/C8H3ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1C(F)(F)F)N=C=S)Cl
• WGK Germany: 3
• Molecular Weight: 237.63
• Beilstein: 2112809
• Reaxy-Rn: 2112809
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2112809&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: Chlorobenzenes Aryl chlorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - 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

• Refractive Index: 1.57
• Flash Point(°F): >230°F
• Flash Point(°C): >110℃
• Boil Point(°C): 239°C
• Molecular Weight: 237.630 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 236.963 Da
• Monoisotopic Mass: 236.963 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 249.000
• 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