3-(3-(Trifluoromethyl)phenyl)propan-1-ol

Base Information

• Chemical Name: 3-(3-(Trifluoromethyl)phenyl)propan-1-ol
• CAS No.: 78573-45-2
• Molecular Formula: C10H11F3O
• Molecular Weight: 204.192
• Hs Code.: 2906299090
• European Community (EC) Number: 616-635-7
• UNII: 64DE6PPY3M
• DSSTox Substance ID: DTXSID10595957
• Metabolomics Workbench ID: 57034
• Wikidata: Q27121255
• Mol file: 78573-45-2.mol

Synonyms:78573-45-2;3-(3-(trifluoromethyl)phenyl)propan-1-ol;3-[3-(trifluoromethyl)phenyl]propan-1-ol;3-[3-(Trifluoromethyl)phenyl]-1-propanol;3-(3'-TRIFLUOROMETHYL PHENYL) PROPANOL;3-(TRIFLUOROMETHYL)BENZENEPROPANOL;3-(3-Trifluoromethyl-phenyl)-propan-1-ol;Benzenepropanol, 3-(trifluoromethyl)-;MFCD08706408;3-[3-(trifluoromethyl)phenyl]propanol;3-(3-trifluoromethylphenyl)propanol;64DE6PPY3M;SCHEMBL81305;CHEBI:48528;DTXSID10595957;AMY31446;BCP12311;CS-M0619;3-(Trifluoromethyl)benzenepropanol-d4;AKOS011896864;SB38757;3-(3-trifluoromethylphenyl)-1-propanol;3-(3-trifluoromethylphenyl)propan-1-ol;AC-29726;DS-12921;SY029878;NS00134168;T3095;A26168;EN300-137365;J-510631;Q27121255;3-(Trifluoromethyl)benzenepropanol;3-(3'-Trifluoromethylphenyl)propan-1-ol;3-[3-(Trifluoromethyl)phenyl]propan-1-ol;Cinacalcet Related Compound E

Chemical Property of 3-(3-(Trifluoromethyl)phenyl)propan-1-ol

Chemical Property:

• Appearance/Colour: brown oil
• Refractive Index: 1.4620 to 1.4660
• Boiling Point: 236.906 °C at 760 mmHg
• PKA: 15.04±0.10(Predicted)
• Flash Point: 104.666 °C
• PSA: 20.23000
• Density: 1.203 g/cm³
• LogP: 2.63030
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 204.07619946
• Heavy Atom Count: 14
• Complexity: 167

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCCO
• Uses: 3-(Trifluoromethyl)benzenepropanol-d4 is an intermediate in the synthesis of Cinacalcet-d4 Hydrochloride (C441803), a labeled analogue of Cinacalcet Hydrochloride (C441800), the (R) enantiomer of Cinacalcet which is used in clinical trial in secondary hyperparathyroidism.

Technology Process of 3-(3-(Trifluoromethyl)phenyl)propan-1-ol

There total 24 articles about 3-(3-(Trifluoromethyl)phenyl)propan-1-ol 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: 98.0%

methyl 3-(3-(trifluoromethyl)phenyl)propanoate (294856-02-3) → 3-[3-(trifluoromethyl)phenyl]propan-1-ol (78573-45-2)

Guidance literature:

With hydrogen; In methanol; at 160 ℃; under 150015 Torr; Product distribution / selectivity;

Reference yield: 94.0%

3-(3-trifluoromethylphenyl)propanoic acid (585-50-2) → 3-[3-(trifluoromethyl)phenyl]propan-1-ol (78573-45-2)

Guidance literature:

3-(3-trifluoromethylphenyl)propanoic acid; With borane-THF; In tetrahydrofuran; at 0 - 20 ℃; for 25h;

With water; In tetrahydrofuran; methanol;

Reference yield: 8.0%

(R)-1-(meta-trifluoromethylphenyl) 3-tosyloxy 2-propanol (154775-01-6) → meta-trifluoromethylphenyl-propane (41320-75-6) + 3-[3-(trifluoromethyl)phenyl]propan-1-ol (78573-45-2) + (S)-1-[(3′-trifluoromethyl)phenyl]-2-propanol (135561-75-0)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 21 ℃; for 3h;

DOI:10.1016/S0040-4020(01)80743-2

upstream raw materials:

3-[3-(trifluoromethyl)phenyl]propanal

3-<3-(trifluoromethyl)phenyl>prop-2-en-1-ol

2-<3-(trifluoromethyl)benzyl>oxirane

(R)-1-(meta-trifluoromethylphenyl) 3-tosyloxy 2-propanol

Downstream raw materials:

methylsulfonyl-3-(3-trifluoromethylphenyl)propyl ester

3-[3-(trifluoromethyl)phenyl]propanal

1-(3-chloropropyl)-3-(trifluoromethyl)benzene

1-(3-bromopropyl)-3- (trifluoromethyl)benzene

Refernces

• 1、 Nouaille, Augustin,Pannecoucke, Xavier,Poisson, Thomas,Couve-Bonnaire, Samuel. "Access to Trisubstituted Fluoroalkenes by Ruthenium-Catalyzed Cross-Metathesis". supporting information. p. 2140 - 2147. Retrieved 2021/03/06.
• 2、 Huang, Ruoyan,Chen, Xingkuan,Mou, Chengli,Luo, Guoyong,Li, Yongjia,Li, Xiangyang,Xue, Wei,Jin, Zhichao,Chi, Yonggui Robin. "Carbene-Catalyzed α-Carbon Amination of Chloroaldehydes for Enantioselective Access to Dihydroquinoxaline Derivatives". supporting information. p. 4340 - 4344. Retrieved 2019/06/14.