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

CAS: 327-78-6 Cat. No.: W135456 Peso molecular: 221.56 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC(=C(C=C1N=C=O)C(F)(F)F)Cl
• WGK Alemania: 3
• PubChem CID: 2733265
• Peso molecular: 221.56
• Reaxy-Rn: 522032

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive;Heat sensitive
• Punto de inflamación (°F): 210.2 °F
• Punto de inflamación (°C): 99 °C
• Punto de ebullición (°C): 86-90 °C/14 mmHg
• Punto de fusión (°C): 34-38°C
• Peso molecular: 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