4-(Trifluoromethyl)phenyl Isothiocyanate - ≥98%(GC) , CAS No.1645-65-4

CAS: 1645-65-4 Cat. No.: T162233 Molecular Weight: 203.18 EC Number: 627-484-1 PubChem CID: 137134

GRADE & PURITY ≥98%(GC)

Synonyms

1-isothiocyanato-4-(trifluoromethyl)benzene | 1-isothiocyanato-4-(trifluoromethyl)-benzene | 1-isothiocyanato-4-trifluoromethyl-benzene | Isothiocyanic Acid 4-(Trifluoromethyl)phenyl Ester | AS-14985 | T2461 | AZPJXONNBLOZFE-UHFFFAOYSA-N | BBL010006 | SY0

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

It also referred as p-trifluoromethylphenylisothiocyanate, is an isothiocyanate derivative.
It may be used in the synthesis of 6-[1-amino-3-(4-trifluoromethylphenyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It may also be used in the synthesis of photoinduced electron transfer (PET) sensors

Specifications

Synonyms

1-isothiocyanato-4-(trifluoromethyl)benzene | 1-isothiocyanato-4-(trifluoromethyl)-benzene | 1-isothiocyanato-4-trifluoromethyl-benzene | Isothiocyanic Acid 4-(Trifluoromethyl)phenyl Ester | AS-14985 | T2461 | AZPJXONNBLOZFE-UHFFFAOYSA-N | BBL010006 | SY0

Specifications & Purity

≥98%(GC)

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

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 508809268
• Canonical Smiles: C1=CC(=CC=C1C(F)(F)F)N=C=S
• IUPAC Name: 1-isothiocyanato-4-(trifluoromethyl)benzene
• InChIKey: DQEVDFQAYLIBRD-UHFFFAOYSA-N
• INCHI: 1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1C(F)(F)F)N=C=S
• WGK Germany: 3
• PubChem CID: 137134
• Molecular Weight: 203.18
• Reaxy-Rn: 2693553

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: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 207°C(lit.)
• Melt Point(°C): 41 °C
• Molecular Weight: 203.190 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 203.002 Da
• Monoisotopic Mass: 203.002 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• 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