1-[2-(Trifluoromethyl)phenyl]ethanol

Base Information

• Chemical Name: 1-[2-(Trifluoromethyl)phenyl]ethanol
• CAS No.: 79756-81-3
• Molecular Formula: C9H9 F3 O
• Molecular Weight: 190.165
• Hs Code.: 29062900
• European Community (EC) Number: 279-252-0
• DSSTox Substance ID: DTXSID501290811
• Nikkaji Number: J320.153H
• Mol file: 79756-81-3.mol

Synonyms:1-[2-(Trifluoromethyl)phenyl]ethanol;79756-81-3;1-(2-(Trifluoromethyl)phenyl)ethanol;alpha-methyl-2-trifluoromethylbenzyl alcohol;1-[2-(trifluoromethyl)phenyl]ethan-1-ol;MFCD00004513;alpha-methyl-2-(trifluoromethyl)benzylalcohol;1-(o-trifluoromethylphenyl)-ethanol;alpha-Methyl-o-(trifluoromethyl)benzyl alcohol;Benzyl alcohol, .alpha.-methyl-o-(trifluoromethyl)-;Benzenemethanol, .alpha.-methyl-2-(trifluoromethyl)-;(alphaS)-alpha-Methyl-2-(trifluoromethyl)benzenemethanol;alpha-Methyl-2-(trifluoromethyl)benzyl alcohol;SCHEMBL1047627;SCHEMBL13168657;DTXSID501290811;CS-M0523;AKOS000120510;AKOS016842827;SB44978;A-Methyl-2-trifluoromethylbenzyl alcohol;1-[2-(trifluoromethyl)phenyl]-1-ethanol;CS-16981;SY005053;FT-0605127;FT-0605296;FT-0622263;.alpha.-Methyl-o-trifluoromethylbenzyl alcohol;EN300-20930;.alpha.-Methyl-2-(trifluoromethyl)benzyl alcohol;A805758;A839750;Z104484940;2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

Chemical Property of 1-[2-(Trifluoromethyl)phenyl]ethanol

Chemical Property:

• Melting Point: 40-42°C
• Boiling Point: 114-115°C 2mm
• PKA: 14.07±0.20(Predicted)
• Flash Point: 89°C
• Density: 1,261 g/cm3
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 190.06054939
• Heavy Atom Count: 13
• Complexity: 167

Purity/Quality:

98%min ^*data from raw suppliers

1-[2-(Trifluoromethyl)phenyl]ethanol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,F
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-[2-(Trifluoromethyl)phenyl]ethanol

There total 32 articles about 1-[2-(Trifluoromethyl)phenyl]ethanol 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: 99.0%

1-(2-(trifluoromethyl)phenyl)ethan-1-one (17408-14-9) → (S)-1-(2-trifluoromethylphenyl)ethanol (79756-81-3,127733-44-2,127852-29-3,127852-27-1)

Guidance literature:

With D-glucose; In aq. phosphate buffer; at 25 ℃; for 24h; pH=7.0; stereoselective reaction;

DOI:10.3390/md16020062

Reference yield: 98.0%

→ (S)-1-(2-trifluoromethylphenyl)ethanol (79756-81-3,127733-44-2,127852-29-3,127852-27-1) + (S)-1-(2-(trifluoromethyl)phenyl)ethanol (79756-81-3,127733-44-2,127852-27-1,127852-29-3)

Guidance literature:

With C₃₆H₂₈FeMnN₂O₃P⁽¹⁺⁾*Br^(1-); potassium carbonate; In ethanol; at 20 ℃; for 0.0833333h; Glovebox;

With hydrogen; In ethanol; at 50 ℃; for 16h; under 22502.3 Torr; Glovebox; Autoclave;

Reference yield: 98.0%

→ (S)-1-(2-trifluoromethylphenyl)ethanol (79756-81-3,127733-44-2,127852-29-3,127852-27-1) + (S)-1-(2-(trifluoromethyl)phenyl)ethanol (79756-81-3,127733-44-2,127852-27-1,127852-29-3)

Guidance literature:

With C₃₆H₂₈FeMnN₂O₃P⁽¹⁺⁾*Br^(1-); potassium carbonate; In ethanol; at 20 ℃; for 0.0833333h; Glovebox;

With hydrogen; In ethanol; at 50 ℃; for 16h; under 22502.3 Torr; Glovebox; Autoclave;

upstream raw materials:

2-Trifluoromethylbenzaldehyde

methylmagnesium bromide

o-trifluoromethylphenyl bromide

acetaldehyde

Downstream raw materials:

(S)-1-(2-(trifluoromethyl)phenyl)ethanol

(S)-1-(2-trifluoromethylphenyl)ethanol

5-(5-bromo-1H-benzimidazol-1-yl)-3-({(1R)-1-[2-(trifluoromethyl)phenyl]ethyl}oxy)thiophene-2-carboxamide

C₂₁H₁₅BrF₃N₃O₂S

Refernces

• 1、 Chen, Qian,Jiang, Jian,Li, Chun,Li, Linlin,Sun, Hao,Yang, Yuanyong,Zhang, Lin,Zhang, Ling,Zhao, Chong. "Cinchona-Alkaloid-Derived NNP Ligand for Iridium-Catalyzed Asymmetric Hydrogenation of Ketones". supporting information. . Retrieved 2022/01/12.
• 2、 Wang, Mengna,Zhang, Ling,Sun, Hao,Chen, Qian,Jiang, Jian,Li, Linlin,Zhang, Lin,Li, Li,Li, Chun. "Ruthenium-catalyzed hydrogenation of aromatic ketones using chiral diamine and monodentate achiral phosphine ligands". . . Retrieved 2021/03/24.