2-(3-Trifluoromethylphenyl)ethylamine - ≥96% , CAS No.52516-30-0

CAS: 52516-30-0 Cat. No.: T161794 Molecular Weight: 189.18 EC Number: 257-988-3 PubChem CID: 104223

GRADE & PURITY ≥96%

Synonyms

2-(3-(trifluoromethyl)phenyl)ethanamine | (2-[3-(Trifluoromethyl)phenyl]ethyl)amine | 2-(3-trifluoromethylphenyl)ethanamine | m-(Trifluoromethyl)phenethylamine | T3086 | 2-[3-(trifluoromethyl)phenyl]ethylamine | STL556722 | 2-(3-trifluoromethylphenyl)ethy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-(3-(trifluoromethyl)phenyl)ethanamine | (2-[3-(Trifluoromethyl)phenyl]ethyl)amine | 2-(3-trifluoromethylphenyl)ethanamine | m-(Trifluoromethyl)phenethylamine | T3086 | 2-[3-(trifluoromethyl)phenyl]ethylamine | STL556722 | 2-(3-trifluoromethylphenyl)ethy

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Pubchem Sid: 504756562
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756562
• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)CCN
• IUPAC Name: 2-[3-(trifluoromethyl)phenyl]ethanamine
• InChIKey: BPVYCXMGJPKOTQ-UHFFFAOYSA-N
• INCHI: 1S/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCN
• PubChem CID: 104223
• Molecular Weight: 189.18

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: Phenethylamines 2-arylethylamines Aralkylamines Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenethylamine - 2-arylethylamine - Aralkylamine - Alkyl fluoride - Hydrocarbon derivative - Primary amine - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.47
• Flash Point(°C): 81 °C
• Boil Point(°C): 113°/22mm
• Molecular Weight: 189.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.077 Da
• Monoisotopic Mass: 189.077 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 155.000
• 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. Jiyao Zhang, Hang Hu, Yong Zhang, Zheng Liang, Peide Zhu, Zhitong Li, Deng Wang, Jiabang Chen, Jie Zeng, Zhengyan Jiang, Jiawen Wu, Luozheng Zhang, Bihua Hu, Xu Pan, Xingzhu Wang, Baomin Xu.  (2023)  Tuning Perovskite Surface Polarity via Dipole Moment Engineering for Efficient Hole-Transport-Layer-Free Sn–Pb Mixed-Perovskite Solar Cells.  ACS Applied Materials & Interfaces,      [PMID:36853929] [10.1021/acsami.2c20915]