5-(Trifluoromethyl)-1,3-phenylenediamine - ≥98% , CAS No.368-53-6

CAS: 368-53-6 Cat. No.: T102213 Molecular Weight: 176.14 EC Number: 206-708-8 PubChem CID: 67781

GRADE & PURITY ≥98%

Synonyms

3,5-Benzotrifluorodiamine | 1,3-Benzeneamine, 5-((trifluoromethyl)- | 3,5-Diaminobenzotrifluoride | Q27295135 | 5-(Trifluoromethyl)-1,3-benzenediamine | 5-(Trifluoromethyl)-1,3-phenylenediamine, 98% | J-511244 | CHOLINEDIHYDROGENCITRATE | EINECS 206-708-8

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

Application

5-(Trifluoromethyl)-1,3-phenylenediamine was used in the synthesis of:

hybrid materials based on new polyhedral oligomeric silsesquioxane

fluorinated aromatic polyimide films

Specifications

Synonyms

3, 5-Benzotrifluorodiamine | 1, 3-Benzeneamine, 5-((trifluoromethyl)- | 3, 5-Diaminobenzotrifluoride | Q27295135 | 5-(Trifluoromethyl)-1, 3-benzenediamine | 5-(Trifluoromethyl)-1, 3-phenylenediamine, 98% | J-511244 | CHOLINEDIHYDROGENCITRATE | EINECS 206-708-8

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754200
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754200
• Canonical Smiles: C1=C(C=C(C=C1N)N)C(F)(F)F
• IUPAC Name: 5-(trifluoromethyl)benzene-1,3-diamine
• InChIKey: KZSXRDLXTFEHJM-UHFFFAOYSA-N
• INCHI: 1S/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2
• Isomeric SMILES: C1=C(C=C(C=C1N)N)C(F)(F)F
• WGK Germany: 3
• RTECS: CZ1606000
• PubChem CID: 67781
• UN Number: 2811
• Molecular Weight: 176.14
• Reaxy-Rn: 2966748

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: 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: Soluble in Methanol
• Sensitivity: Air & Light sensitive
• Melt Point(°C): 87-89°C
• Molecular Weight: 176.140 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 176.056 Da
• Monoisotopic Mass: 176.056 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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. Yi Guo, Shuxuan Li, Baowei Su, Bishnupada Mandal.  (2019)  Fluorine incorporation for enhancing solvent resistance of organic solvent nanofiltration membrane.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2019.03.044]

2. Xiaolei Wang, Jingguo Zhang, Jing Feng, Shurui Han, Chan Huang, Zhiyun Kong, Huicai Wang.  (2025)  CF3-functionalized polyamide layers enhancing solvent permeability of polyimide-based organic solvent nanofiltration membranes for pharmaceutical separation.  Journal of Water Process Engineering,      [PMID:] [10.1016/j.jwpe.2025.108139]

3. Jie Liu, Li Xiang, Jiang Xu, Qian Jiang, Jiahao Deng, Jin Wang, Jun Yang, Anlian Pan.  (2026)  Synergistic regulation of the thermal–optical properties of polyimides via amide bonds and trifluoromethyl groups: from molecular design to flexible CNT TFT application.  Polymer Chemistry,      [PMID:] [10.1039/D5PY01051A]