3-(Trifluoromethyl)phenethylamine

Base Information

• Chemical Name: 3-(Trifluoromethyl)phenethylamine
• CAS No.: 52516-30-0
• Molecular Formula: C9H10F3N
• Molecular Weight: 189.18
• Hs Code.: 29214990
• European Community (EC) Number: 257-988-3
• DSSTox Substance ID: DTXSID90200517
• Nikkaji Number: J79.063J
• Wikidata: Q72512188
• ChEMBL ID: CHEMBL448523
• Mol file: 52516-30-0.mol

Synonyms:52516-30-0;3-(trifluoromethyl)phenethylamine;2-(3-(trifluoromethyl)phenyl)ethanamine;2-(3-trifluoromethylphenyl)ethylamine;2-[3-(trifluoromethyl)phenyl]ethanamine;2-[3-(trifluoromethyl)phenyl]ethylamine;Phenethylamine, m-trifluoromethyl-;MFCD00040756;m-Trifluoromethylphenethylamine;Benzeneethanamine, 3-(trifluoromethyl)-;BRN 4398117;m-(Trifluoromethyl)phenethylamine;EINECS 257-988-3;CHEMBL448523;(2-[3-(Trifluoromethyl)phenyl]ethyl)amine;2-[3-(trifluoromethyl)phenyl]ethan-1-amine;{2-[3-(TRIFLUOROMETHYL)PHENYL]ETHYL}AMINE;3-(Trifluoromethoxy)phenethylamine;{2-[3-(TRIFLUOROMETHYL)PHENYL]ETHYLAMINE;SCHEMBL40017;3-trifluoromethylphenethylamine;m-trifluoromethyl-phenethylamin;3-trifluoromethylphenethyl-amine;DTXSID90200517;3-(trifluoromethyl)phenethyl amine;3-trifluoromethyl-phen-ethyl-amine;3-(Trifluoromethyl)benzeneethanamine;BBL102913;BDBM50262796;CK1123;STL556722;2-(3-trifluoromethylphenyl)ethanamine;AKOS000159379;2-(3-trifluoromethylphenyl)-ethylamine;2-(3-trifluoromethylphenyl)ethyl amine;CS-W005053;2-(3-trifluoromethyl-phenyl)-ethylamine;2-(3-trifluoromethyl-phenyl) ethyl amine;AS-19453;SY012828;LS-103728;FT-0610857;T3086;EN300-120947

Chemical Property of 3-(Trifluoromethyl)phenethylamine

Chemical Property:

• Appearance/Colour: Clear colorless to pale yellow liquid
• Vapor Pressure: 0.317mmHg at 25°C
• Refractive Index: 1.4635-1.4655
• Boiling Point: 200.9 °C at 760 mmHg
• PKA: 9.73±0.10(Predicted)
• Flash Point: 81.3 °C
• PSA: 26.02000
• Density: 1.186g/cm³
• LogP: 2.90690
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Sensitive.: Light Sensitive
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.07653381
• Heavy Atom Count: 13
• Complexity: 155

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(Trifluoromethyl)phenethylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R34:Causes burns.
• Hazard Codes: C
• Statements: 34-36/37/38
• Safety Statements: 45-36/37/39-25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCN

Technology Process of 3-(Trifluoromethyl)phenethylamine

There total 8 articles about 3-(Trifluoromethyl)phenethylamine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.89%

→ 2-(3-trifluoromethylphenyl)ethylamine (52516-30-0)

Guidance literature:

Reference yield: 62.0%

2-(3-trifluoromethylphenyl)-ethyl bromide (1997-80-4) → 2-(3-trifluoromethylphenyl)ethylamine (52516-30-0)

Guidance literature:

2-(3-trifluoromethylphenyl)-ethyl bromide; With magnesium; Inert atmosphere;

With 3,3’-di-tert-butyl oxaziridine; In diethyl ether; at 20 ℃; for 6h; Inert atmosphere;

DOI:10.1021/acs.orglett.8b03734

Reference yield: 47.0%

nitromethane (75-52-5) + 3-Trifluoromethylbenzaldehyde (454-89-7) → 2-(3-trifluoromethylphenyl)ethylamine (52516-30-0)

Guidance literature:

nitromethane; 3-Trifluoromethylbenzaldehyde; With ammonium acetate;

With lithium aluminium tetrahydride; In tetrahydrofuran;

DOI:10.1124/mol.104.009266

upstream raw materials:

3-trifluoromethylphenylacetonitrile

nitromethane

3-Trifluoromethylbenzaldehyde

ammonium hydroxide

Downstream raw materials:

5,5-methylenebis-2,4,6-triaminopyrimidine

6-[2-(3-Trifluoromethyl-phenyl)-ethyl]-5,6,7,8-tetrahydro-pyrimido[4,5-d]pyrimidine-2,4-diamine

C₁₈H₁₉F₆N₃O₄S₂

2,2,2-trifluoro-N-[2-(3-trifluoromethylphenyl)ethyl]acetamide

Refernces

• 1、 Behnke, Nicole Erin,Kielawa, Russell,Kwon, Doo-Hyun,Ess, Daniel H.,Kürti, László. "Direct Primary Amination of Alkylmetals with NH-Oxaziridine". supporting information. p. 8064 - 8068. Retrieved 2019/01/04.
• 2、 -. "17α-HYDROXYLASE/C17,20-LYASE INHIBITORS". Page/Page column 69. . Retrieved 2012/04/04.