4-(Trifluoromethyl)phenyl isocyanate - ≥99% , CAS No.1548-13-6

CAS: 1548-13-6 Cat. No.: T104519 Molecular Weight: 187.12 Beilstein Registry Number: 881041 EC Number: 216-284-6 PubChem CID: 73768

GRADE & PURITY ≥99%

Synonyms

GEO-02386 | o-Methylaniline hydrochloride | para-Trifluoromethylphenyl isocyanate | W-200137 | 1-isocyanato-4-trifluoromethyl benzene | AKOS000183345 | STK504634 | p-Trifluoromethylphenylisocyanate | 2(3H)-Furanone, dihydro-3-(2,2,2-trifluoroacetyl)- | BB

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-(Trifluoromethyl)phenyl isocyanate has been used in the synthesis of: · fluorescent photoinduced electron transfer (PET) chemosensors · 2-ethyl-6-[(4-trifluoromethylphenylcarbamoyl)hydrazino]-benzo[de]iso-quinoline-1,3-dione, an amidourea-based sensor for anions · 1,8-naphthalimide based colorimetric and fluorescent sensor for anions

Specifications

Synonyms

GEO-02386 | o-Methylaniline hydrochloride | para-Trifluoromethylphenyl isocyanate | W-200137 | 1-isocyanato-4-trifluoromethyl benzene | AKOS000183345 | STK504634 | p-Trifluoromethylphenylisocyanate | 2(3H)-Furanone, dihydro-3-(2, 2, 2-trifluoroacetyl)- | BB

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(F)(F)F)N=C=O
• IUPAC Name: 1-isocyanato-4-(trifluoromethyl)benzene
• InChIKey: QZTWVDCKDWZCLV-UHFFFAOYSA-N
• INCHI: 1S/C8H4F3NO/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=O
• WGK Germany: 3
• PubChem CID: 73768
• UN Number: 3382
• Molecular Weight: 187.12
• Beilstein: 881041
• Reaxy-Rn: 881041

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: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen 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

• Solubility: It hydrolyzes in water.
• Sensitivity: Moisture & Air Sensitive.
• Refractive Index: 1.468-1.471
• Flash Point(°F): 156.2 °F
• Flash Point(°C): 69℃
• Boil Point(°C): 58-59°C
• Molecular Weight: 187.120 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 187.024 Da
• Monoisotopic Mass: 187.024 Da
• Topological Polar Surface Area: 29.400 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

References

1. Zhenting Zhang, Zhimei Zhong, Zhihong Zhao.  (2021)  Preparation, characterization and antimicrobial activities of cyclic substituted chitosan derivatives.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:34699895] [10.1016/j.ijbiomac.2021.10.101]