4-(Trifluoromethyl)aniline - ≥98% , CAS No.455-14-1

CAS: 455-14-1 Cat. No.: T100951 Molecular Weight: 161.12 Beilstein Registry Number: 1564853 EC Number: 207-236-5 PubChem CID: 9964

GRADE & PURITY ≥98%

Synonyms

XSALEIBQORDDCL-UHFFFAOYSA-N | .alpha.,.alpha.-Trifluoro-p-anisidine | 1-amino-4-(trifluoromethyl)benzene | EC 207-236-5 | A0662 | p-Amino-.alpha.,.alpha.,.alpha.-trifluorotoluene | DTXSID5060013 | 4-trifluormethylaniline | Aniline, p-(trifluoromethyl)- |

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

It is used in the synthesis of 4-(trialkylmethyl)anilines, and It was also used as a synthetic building block.

Specifications

Synonyms

XSALEIBQORDDCL-UHFFFAOYSA-N | .alpha., .alpha.-Trifluoro-p-anisidine | 1-amino-4-(trifluoromethyl)benzene | EC 207-236-5 | A0662 | p-Amino-.alpha., .alpha., .alpha.-trifluorotoluene | DTXSID5060013 | 4-trifluormethylaniline | Aniline, p-(trifluoromethyl)- |

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(F)(F)F)N
• IUPAC Name: 4-(trifluoromethyl)aniline
• InChIKey: ODGIMMLDVSWADK-UHFFFAOYSA-N
• INCHI: 1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
• Isomeric SMILES: C1=CC(=CC=C1C(F)(F)F)N
• WGK Germany: 3
• RTECS: XU9260000
• PubChem CID: 9964
• UN Number: 3276
• Molecular Weight: 161.12
• Beilstein: 1564853
• Reaxy-Rn: 1564853

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: Aniline and substituted anilines Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - 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: substituted aniline - (trifluoromethyl)benzenes

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

• Sensitivity: light &air&moisture&heat sensitive
• Refractive Index: 1.48
• Flash Point(°F): 188.6 °F
• Flash Point(°C): 86℃
• Boil Point(°C): 83°C
• Melt Point(°C): 5-8°C
• Molecular Weight: 161.120 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 161.045 Da
• Monoisotopic Mass: 161.045 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 124.000
• 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. Jiajie Lyu, Beibei Ji, Nan Wu, Wei Liao, Changping Yin, Shuxin Bai, Suli Xing.  (2023)  The effect of substituent group in allyl benzoxazine on the thermal, mechanical and dielectric properties of modified bismaleimide.  REACTIVE & FUNCTIONAL POLYMERS,      [PMID:] [10.1016/j.reactfunctpolym.2023.105673]

2. Hong Tu, Ying Xu, Shun-shun Chen, Ya Wang, Sheng-xin Guo, Jian Wu.  (2024)  Screening of Ultra-Efficient Visible Light Catalysts via Material Modification to Activate Electron Polarization Inside the Material.  Advanced Energy and Sustainability Research,      [PMID:] [10.1002/aesr.202400175]

3. Tu Hong, Tian Bihong, Chen Shunshun, Xu Jingyi, Yang Jianrong, Zhao Zhichao, Chen Shunhong, Wu Jian.  (2025)  Enhancing photocatalytic efficiency through surface modification to manipulate internal electron-hole distribution.  npj Clean Water,  8  (1): (1-10).  [PMID:] [10.1038/s41545-025-00480-4]