3-(Trifluoromethyl)phenyl Isocyanate - ≥96%(GC) , CAS No.329-01-1

CAS: 329-01-1 Cat. No.: T162639 Molecular Weight: 187.12 Beilstein Registry Number: 744880 EC Number: 206-341-3 PubChem CID: 9483

GRADE & PURITY ≥96%(GC)

Synonyms

MFCD00002020 | STK504601 | alpha,alpha,alpha-trifluro-m-tolyl isocyanate | alpha,alpha,alpha-trifluoro-m-tolyl isocynate | NCGC00248794-01 | QPS7LLZ6XM | ISOCYANIC ACID, (m-TRIFLUOROMETHYLPHENYL) ESTER | Tox21_200679 | 3-trifluoromethyl-phenylisocyanat |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

MFCD00002020 | STK504601 | alpha, alpha, alpha-trifluro-m-tolyl isocyanate | alpha, alpha, alpha-trifluoro-m-tolyl isocynate | NCGC00248794-01 | QPS7LLZ6XM | ISOCYANIC ACID, (m-TRIFLUOROMETHYLPHENYL) ESTER | Tox21_200679 | 3-trifluoromethyl-phenylisocyanat |

Specifications & Purity

≥96%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)N=C=O)C(F)(F)F
• IUPAC Name: 1-isocyanato-3-(trifluoromethyl)benzene
• InChIKey: SXJYSIBLFGQAND-UHFFFAOYSA-N
• INCHI: 1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
• Isomeric SMILES: C1=CC(=CC(=C1)N=C=O)C(F)(F)F
• WGK Germany: 2
• RTECS: NR0200000
• PubChem CID: 9483
• UN Number: 2285
• Packing Group: II
• Molecular Weight: 187.12
• Beilstein: 744880
• Reaxy-Rn: 744880

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Toluene
• Sensitivity: Under Inert Atmosphere,storage temp. 2-8°C
• Refractive Index: 1.47
• Flash Point(°F): 136.4 °F
• Flash Point(°C): 59°C(lit.)
• Boil Point(°C): 104°C/83mmHg(lit.)
• Molecular Weight: 187.120 g/mol
• XLogP3: 4.100
• 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: 220.000
• 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. Jun Peng, Minghua Duan, Zhixin Ou, Yi Wang.  (2025)  Self-healing superhydrophobic carbon nanotubes/organosilicon-modified polyacrylate composite flexible coating for tensile sensing application.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2025.112509]