2-(Trifluoromethyl)phenethyl alcohol

Base Information

• Chemical Name: 2-(Trifluoromethyl)phenethyl alcohol
• CAS No.: 94022-96-5
• Molecular Formula: C9H9 F3 O
• Molecular Weight: 190.165
• Hs Code.: 2906290090
• European Community (EC) Number: 301-591-0
• UNII: DU7HKC4H9L
• DSSTox Substance ID: DTXSID00240287
• Nikkaji Number: J236.639H
• Wikidata: Q72512181
• Mol file: 94022-96-5.mol

Synonyms:2-(Trifluoromethyl)phenethyl alcohol;94022-96-5;2-[2-(trifluoromethyl)phenyl]ethanol;2-(2-(trifluoromethyl)phenyl)ethanol;2-(trifluoromethyl)phenethylalcohol;o-(Trifluoromethyl)phenethyl alcohol;Benzeneethanol, 2-(trifluoromethyl)-;2-trifluoromethylphenethyl alcohol;DU7HKC4H9L;EINECS 301-591-0;MFCD00003540;2-[2-(trifluoromethyl)phenyl]ethan-1-ol;UNII-DU7HKC4H9L;SCHEMBL979275;DTXSID00240287;2-(2-trifluoromethylphenyl)ethanol;2-(4-trifluoromethyl)phenyl ethanol;BBL102844;CK2457;STL556652;2-(2-trifluoromethyl-phenyl)-ethanol;AKOS009156846;CS-W004141;FS-4029;2-(TRIFLUOROMETHYL)BENZENEETHANOL;SY062578;2-(Trifluoromethyl)phenethyl alcohol, 97%;2-(TTRIFLUOROMETHYL)PHENETHYL ALCOHOL;FT-0676381;EN300-70108;A844789;Z1020784194

Chemical Property of 2-(Trifluoromethyl)phenethyl alcohol

Chemical Property:

• Appearance/Colour: clear light yellow liquid
• Vapor Pressure: 0.459mmHg at 25°C
• Melting Point: -3--2oC(lit.)
• Refractive Index: n20/D 1.47(lit.)
• Boiling Point: 185°Cat760mmHg
• PKA: 14.73±0.10(Predicted)
• Flash Point: 102.8°C
• PSA: 20.23000
• Density: 1.24g/cm³
• LogP: 2.24020
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 190.06054939
• Heavy Atom Count: 13
• Complexity: 155

Purity/Quality:

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

2-(Trifluoromethyl)phenethyl alcohol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CCO)C(F)(F)F
• Uses: 2-(Trifluoromethyl)phenethyl alcohol may be used in chemical synthesis.

Technology Process of 2-(Trifluoromethyl)phenethyl alcohol

There total 6 articles about 2-(Trifluoromethyl)phenethyl alcohol 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: 86.0%

2-(trifluoromethyl)phenylacetic acid (3038-48-0) → 2-[2-(trifluoromethyl)phenyl]ethanol (94022-96-5)

Guidance literature:

With tin(II) trifluoromethanesulfonate; tris(2,4-pentanedionato)ruthenium(III); hydrogen; [2-((diphenylphospino)methyl)-2-methyl-1,3-propanediyl]bis[diphenylphosphine]; In water; toluene; at 165 ℃; for 48h; under 45004.5 Torr; Autoclave;

DOI:10.1002/anie.201503562

Reference yield: 82.0%

C18H14F3NO3 (1373155-07-7) → 2-[2-(trifluoromethyl)phenyl]ethanol (94022-96-5)

Guidance literature:

With ethylenediamine; In methanol; at 20 ℃; for 10h;

DOI:10.1016/j.tetlet.2012.03.070

Reference yield: 71.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-(trifluoromethyl)benzyl chloride (21742-00-7) → 2-[2-(trifluoromethyl)phenyl]ethanol (94022-96-5)

Guidance literature:

2-(trifluoromethyl)benzyl chloride; With chloro-trimethyl-silane; ethylene dibromide; zinc; In tetrahydrofuran; at 70 ℃; for 2h; Schlenk technique; Inert atmosphere;

formaldehyd; In tetrahydrofuran; at 70 ℃; for 6h; Schlenk technique; Inert atmosphere;

DOI:10.1080/00397911.2017.1297458

upstream raw materials:

o-(trifluoromethyl)styrene

C₁₈H₁₄F₃NO₃

2-(trifluoromethyl)phenylacetic acid

formaldehyd

Downstream raw materials:

1-(2-methanesulfonyloxyethyl)-2-trifluoromethylbenzene

1-(2-Iodo-ethyl)-2-trifluoromethyl-benzene

2-(2'-benzylthioethyl)-3-trifluoromethylbenzenecarboxylic acid

Refernces

• 1、 Bhatt,Samant,Pednekar, Suhas. "Nucleophilic addition of arylmethylzinc reagents (ArCH2ZnCl) to formaldehyde: An easy access to 2-(hetro)arylethyl alcohols". supporting information. p. 968 - 974. Retrieved 2017/05/04.
• 2、 Cui, Xinjiang,Li, Yuehui,Topf, Christoph,Junge, Kathrin,Beller, Matthias. "Direct Ruthenium-Catalyzed Hydrogenation of Carboxylic Acids to Alcohols". supporting information. p. 10596 - 10599. Retrieved 2015/09/02.