1-(4-Chlorophenyl)-2,2,2-trifluoroethanol

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-2,2,2-trifluoroethanol
• CAS No.: 446-66-2
• Molecular Formula: C₈H₆ClF₃O
• Molecular Weight: 210.583
• Hs Code.: 2906290090
• NSC Number: 91562
• DSSTox Substance ID: DTXSID20293699
• Nikkaji Number: J797.089G
• Mol file: 446-66-2.mol

Synonyms:1-(4-chlorophenyl)-2,2,2-trifluoroethanol;446-66-2;MFCD00018720;1-(4-Chloro-phenyl)-2,2,2-trifluoro-ethanol;1-(4-chlorophenyl)-2,2,2-trifluoroethan-1-ol;NSC91562;SCHEMBL1508521;DTXSID20293699;BDBM108243;NSC-91562;AKOS005259166;AS-41490;SY030756;CS-0376184;FT-0632143;EN300-362976;A872482;J-503275;Benzeneethanol, 2,2,2-trifluoro-1-(4-chlorophenyl);1‐(4‐chlorophenyl)‐2,2,2‐trifluoroethanol (Hit 11)

Chemical Property of 1-(4-Chlorophenyl)-2,2,2-trifluoroethanol

Chemical Property:

• Vapor Pressure: 0.0121mmHg at 25°C
• Refractive Index: 1.485
• Boiling Point: 249.3 °C at 760 mmHg
• Flash Point: 104.6 °C
• PSA: 20.23000
• Density: 1.414g/cm³
• LogP: 2.93570
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 210.0059270
• Heavy Atom Count: 13
• Complexity: 163

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Chlorophenyl)-2,2,2-trifluoroethanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(C(F)(F)F)O)Cl

Technology Process of 1-(4-Chlorophenyl)-2,2,2-trifluoroethanol

There total 12 articles about 1-(4-Chlorophenyl)-2,2,2-trifluoroethanol 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: 100.0%

→ 1-(4-chlorophenyl)-2,2,2-trifluoroethanol (72487-06-0,80418-11-7,446-66-2)

Guidance literature:

Reference yield: 99.0%

4'-chloro-2,2,2-trifluoroacetophenone (321-37-9) → 1-(4-chlorophenyl)-2,2,2-trifluoroethanol (72487-06-0,80418-11-7,446-66-2)

Guidance literature:

With tributylphosphine; In toluene; at 20 ℃; for 48h;

DOI:10.1016/j.tet.2007.09.084

Reference yield: 98.6%

sodium 2,2,2-trifluoroacetate (2923-18-4) + 4-chlorobenzaldehyde (104-88-1) → 1-(4-chlorophenyl)-2,2,2-trifluoroethanol (72487-06-0,80418-11-7,446-66-2)

Guidance literature:

sodium 2,2,2-trifluoroacetate; 4-chlorobenzaldehyde; With copper(l) iodide; In N,N-dimethyl-formamide; at 170 ℃; for 2h;

With hydrogenchloride; In N,N-dimethyl-formamide; at 170 ℃; for 4h;

DOI:10.1016/j.jfluchem.2005.04.012

upstream raw materials:

4'-chloro-2,2,2-trifluoroacetophenone

Bromotrifluoromethane

4-chlorobenzaldehyde

bromochlorobenzene

Downstream raw materials:

1-(1-bromo-2,2,2-trifluoroethyl)-4-chlorobenzene

3-(2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-yl)-1H-indole

2-(4-chlorophenyl)-1,1,1-trifluoro-3-nitropropan-2-ol

(E)-1-chloro-4-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)benzene

Refernces

• 1、 Berkowitz, David B.,Kudalkar, Gaurav P.,Lee, Joshua D.,Tiwari, Virendra K.. "A Hammett Study of Clostridium acetobutylicum Alcohol Dehydrogenase (CaADH): An Enzyme with Remarkable Substrate Promiscuity and Utility for Organic Synthesis". supporting information. p. 237 - 247. Retrieved 2020/02/18.
• 2、 Xu, Xiao,Min, Qing-Qiang,Li, Na,Liu, Feng. "Visible light-promoted umpolung coupling of aryl tri-/difluoroethanones with 2-alkenylpyridines". supporting information. p. 11017 - 11020. Retrieved 2018/10/08.