1-[3,5-Bis(trifluoromethyl)phenyl]propan-1-amine

Base Information

• Chemical Name: 1-[3,5-Bis(trifluoromethyl)phenyl]propan-1-amine
• CAS No.: 685503-45-1
• Molecular Formula: C₁₁H₁₁F₆N
• Molecular Weight: 271.205
• Hs Code.: 2921490090
• DSSTox Substance ID: DTXSID20594956
• Mol file: 685503-45-1.mol

Synonyms:685503-45-1;(RS)-1-[3,5-Bis(trifluoromethyl)phenyl]propylamine;1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine;1-[3,5-Bis(trifluoromethyl)phenyl]propylamine;1-(3,5-Bis(trifluoromethyl)phenyl)-N-methylethanamineine;1-(3,5-Bis(trifluoromethyl)phenyl)propan-1-amine;SCHEMBL4259577;DTXSID20594956;JDBPNFXZESJTAH-UHFFFAOYSA-N;MFCD07784287;AKOS025311278;3,5-Bis(trifluoromethyl)-alpha-ethylbenzylamine;A836182;1-[3,5-Bis(trifluoromethyl)phenyl]propylamine 97%

Chemical Property of 1-[3,5-Bis(trifluoromethyl)phenyl]propan-1-amine

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.578
• Boiling Point: 366.672°C at 760 mmHg
• PKA: 8.69±0.10(Predicted)
• Flash Point: 175.557°C
• PSA: 26.02000
• Density: 1.302g/cm³
• LogP: 4.83430
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 271.07956833
• Heavy Atom Count: 18
• Complexity: 250

Purity/Quality:

96% ^*data from raw suppliers

1-[3,5-Bis(trifluoromethyl)phenyl]propylamine 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)N

Technology Process of 1-[3,5-Bis(trifluoromethyl)phenyl]propan-1-amine

There total 5 articles about 1-[3,5-Bis(trifluoromethyl)phenyl]propan-1-amine 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:

3,5-Bis(trifluoromethyl)benzaldehyde (401-95-6) → 1-[3,5-bis(trifluoromethyl)phenyl]propylamine (685503-45-1)

Guidance literature:

Multi-step reaction with 4 steps

1: diethyl ether

2: CrO₃; aq. H₂SO₄

3: pyridine / ethanol

4: NaBH₄; ZrCl₄

With pyridine; chromium(VI) oxide; sodium tetrahydroborate; sulfuric acid; zirconium(IV) chloride; In diethyl ether; ethanol; 2: Jones oxidation;

DOI:10.1016/j.bmcl.2004.04.093

Reference yield:

1-[3,5-bis(trifluoromethyl)phenyl]-propan-1-one (85068-34-4) → 1-[3,5-bis(trifluoromethyl)phenyl]propylamine (685503-45-1)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine / ethanol

2: NaBH₄; ZrCl₄

With pyridine; sodium tetrahydroborate; zirconium(IV) chloride; In ethanol;

DOI:10.1016/j.bmcl.2004.04.093

Reference yield:

1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol (184888-50-4,742097-70-7,575488-43-6) → 1-[3,5-bis(trifluoromethyl)phenyl]propylamine (685503-45-1)

Guidance literature:

Multi-step reaction with 3 steps

1: CrO₃; aq. H₂SO₄

2: pyridine / ethanol

3: NaBH₄; ZrCl₄

With pyridine; chromium(VI) oxide; sodium tetrahydroborate; sulfuric acid; zirconium(IV) chloride; In ethanol; 1: Jones oxidation;

DOI:10.1016/j.bmcl.2004.04.093

upstream raw materials:

3,5-Bis(trifluoromethyl)benzaldehyde

1-[3,5-bis(trifluoromethyl)phenyl]-propan-1-one

1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol

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