4-Chloro-3-(trifluoromethyl)phenyl isocyanate - ≥97% , CAS No.327-78-6

CAS: 327-78-6 Cat. No.: W135456 Molecular Weight: 221.56 EC Number: 608-783-6 PubChem CID: 2733265

GRADE & PURITY ≥97%

Synonyms

DTXSID70369818 | FT-0602816 | 3-trifluoromethyl- 4-chlorophenylisocyanate | 3-trifluoromethyl-4-chlorophenylisocyanate | 3-trifluoromethyl-4-chloro-phenylisocyanate | 3-trifluoromethyl-4-chlorophenyl-isocyanate | GEO-00821 | EC 608-783-6 | 1-Chloro-4-isoc

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-Chloro-3-(trifluoromethyl)phenyl isocyanate participates in an efficient methodology for the synthesis of 5-methyl-3-aryl-2-thiooxazolidin-4-ones
4-Chloro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of: N-(5′-deoxy-3′-O-tert-butyldimethylsilyl-β-D-thymidin-5′-yl)-N′-(4-chloro-3-trifluoromethylphenyl)-thiourea [1,3-bis(4-chloro-α,α,α-trifluoro-m-tolyl)urea] trans-1-(4-chloro-3-trifluoromethyl-phenyl)-3-(4-hydroxy-cyclohexyl)-urea

Specifications

Synonyms

DTXSID70369818 | FT-0602816 | 3-trifluoromethyl- 4-chlorophenylisocyanate | 3-trifluoromethyl-4-chlorophenylisocyanate | 3-trifluoromethyl-4-chloro-phenylisocyanate | 3-trifluoromethyl-4-chlorophenyl-isocyanate | GEO-00821 | EC 608-783-6 | 1-Chloro-4-isoc

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1N=C=O)C(F)(F)F)Cl
• IUPAC Name: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
• InChIKey: NBJZEUQTGLSUOB-UHFFFAOYSA-N
• INCHI: 1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1N=C=O)C(F)(F)F)Cl
• WGK Germany: 3
• PubChem CID: 2733265
• Molecular Weight: 221.56
• Reaxy-Rn: 522032

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 Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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;Heat sensitive
• Flash Point(°F): 210.2 °F
• Flash Point(°C): 99 °C
• Boil Point(°C): 86-90 °C/14 mmHg
• Melt Point(°C): 34-38°C
• Molecular Weight: 221.560 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 220.986 Da
• Monoisotopic Mass: 220.986 Da
• Topological Polar Surface Area: 29.400 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