1-(4-Fluorophenyl)-1,2,3,4-tetrahydroisoquinoline

Base Information

• Chemical Name: 1-(4-Fluorophenyl)-1,2,3,4-tetrahydroisoquinoline
• CAS No.: 120086-34-2
• Molecular Formula: C15H14FN
• Molecular Weight: 227.281
• ChEMBL ID: CHEMBL21277
• DSSTox Substance ID: DTXSID60561526
• Nikkaji Number: J1.263.274F
• Mol file: 120086-34-2.mol

Synonyms:1-(4-FLUOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE;120086-34-2;CHEMBL21277;Isoquinoline, 1-(4-fluorophenyl)-1,2,3,4-tetrahydro-;SCHEMBL6084553;DTXSID60561526;BDBM50017039;AKOS005136292;AT31084;NS-02878;CS-0338780;2-ISOCYANO-4-(METHYLTHIO)BUTYRICACIDMETHYLESTER;1-(4-Fluoro-phenyl)-1,2,3,4-tetrahydro-isoquinoline

Chemical Property of 1-(4-Fluorophenyl)-1,2,3,4-tetrahydroisoquinoline

Chemical Property:

• Vapor Pressure: 0.000113mmHg at 25°C
• Melting Point: 88-89 °C
• Refractive Index: 1.573
• Boiling Point: 336.3 °C at 760 mmHg
• PKA: 8.84±0.40(Predicted)
• Flash Point: 157.2 °C
• PSA: 12.03000
• Density: 1.132 g/cm³
• LogP: 3.38960
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 227.111027613
• Heavy Atom Count: 17
• Complexity: 247

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Fluorophenyl)-1,2,3,4-tetrahydroisoquinoline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNC(C2=CC=CC=C21)C3=CC=C(C=C3)F

Technology Process of 1-(4-Fluorophenyl)-1,2,3,4-tetrahydroisoquinoline

There total 5 articles about 1-(4-Fluorophenyl)-1,2,3,4-tetrahydroisoquinoline 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: 93.0%

1-(4-fluorophenyl)-3,4-dihydroisoquinoline (344261-84-3) → 1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline (120086-34-2)

Guidance literature:

With sodium tetrahydroborate; In methanol; at 0 - 25 ℃; for 1h;

DOI:10.1039/d0cc01969k

Reference yield:

phenethylamine (64-04-0) → 1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline (120086-34-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / CH₂Cl₂ / 4 h / Ambient temperature

2: 1 g / polyphosphoric acid / 4 h / 140 °C

3: H₂ / PtO₂ / ethanol / 20 h / 1551.4 Torr

With PPA; hydrogen; platinum(IV) oxide; In ethanol; dichloromethane;

DOI:10.1021/jm00126a016

Reference yield:

N-(2-phenylethyl)-4-fluorobenzamide (33799-96-1) → 1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline (120086-34-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1 g / polyphosphoric acid / 4 h / 140 °C

2: H₂ / PtO₂ / ethanol / 20 h / 1551.4 Torr

With PPA; hydrogen; platinum(IV) oxide; In ethanol;

DOI:10.1021/jm00126a016

upstream raw materials:

1-(4-fluorophenyl)-3,4-dihydroisoquinoline

N-(2-phenylethyl)-4-fluorobenzamide

4-fluorobenzoyl chloride

phenethylamine

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