1-(Pentafluorophenyl)ethanol

Base Information

• Chemical Name: 1-(Pentafluorophenyl)ethanol
• CAS No.: 830-50-2
• Molecular Formula: C8H5 F5 O
• Molecular Weight: 212.119
• Hs Code.: 2906299090
• European Community (EC) Number: 212-597-7,679-813-3,671-200-9
• NSC Number: 97014
• DSSTox Substance ID: DTXSID50997214
• Nikkaji Number: J195.093B
• Mol file: 830-50-2.mol

Synonyms:1-(Pentafluorophenyl)ethanol;830-50-2;75853-08-6;1-(perfluorophenyl)ethanol;1-(2,3,4,5,6-Pentafluorophenyl)ethanol;7583-08-6;1-(Pentafluorophenyl)ethanol ,;EINECS 212-597-7;2,3,4,5,6-Pentafluoro-alpha-methylbenzyl alcohol;1-(PENTAFLUOROPHENYL)ETHANOL, 97;1-(2,3,4,5,6-pentafluorophenyl)ethan-1-ol;NSC97014;1-(Perfluorophenyl)ethan-1-ol;SCHEMBL1756535;1-(pentafluorophenyl)ethan-1-ol;(+/-)-alpha-Methyl-2,3,4,5,6-pentafluorobenzyl alcohol;DTXSID50997214;(1-Hydroxyethyl)pentafluorobenzene;1-(Pentafluorophenyl)ethanol, 96%;CK2468;MFCD00004510;NSC 97014;NSC-97014;AKOS015853262;PS-10083;CS-0312639;FT-0605851;FT-0723810;FT-0770663;FT-0772219;P0925;A840494;2,3,4,5,6-Pentafluoro-.alpha.-methylbenzyl alcohol;Benzenemethanol, 2,3,4,5,6-pentafluoro-.alpha.-methyl-;(+/-)- alpha -Methyl-2,3,4,5,6-pentafluorobenzyl alcohol

Chemical Property of 1-(Pentafluorophenyl)ethanol

Chemical Property:

• Melting Point: 34-37°C
• Refractive Index: 1.44
• Boiling Point: 102-103°C/30mm
• PKA: 13.14±0.20(Predicted)
• Flash Point: 87°C
• PSA: 20.23000
• Density: 1.498±0.06 g/cm3(Predicted)
• LogP: 2.43540
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 212.02605559
• Heavy Atom Count: 14
• Complexity: 186

Purity/Quality:

99.3% ^*data from raw suppliers

1-(Pentafluorophenyl)ethanol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,F
• Statements: 36-11
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=C(C(=C(C(=C1F)F)F)F)F)O

Technology Process of 1-(Pentafluorophenyl)ethanol

There total 14 articles about 1-(Pentafluorophenyl)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: 100.0%

2',3',4',5',6'-pentafluoroacetophenone (652-29-9) → 1-(pentafluorophenyl)ethanol (830-50-2,75853-08-6)

Guidance literature:

With RuBr₂[(S,S)-2,4-bis-(di-3,5-xylylphosphino)pentane]-2-picolylamine; potassium tert-butylate; hydrogen; In isopropyl alcohol; at 40 ℃; for 21h; under 7600.51 Torr; Autoclave; Inert atmosphere;

Reference yield: 81.0%

2,3,4,5,6-pentafluorophenylmagnesium bromide (879-05-0) + acetaldehyde (75-07-0,9002-91-9) → 1-(pentafluorophenyl)ethanol (830-50-2,75853-08-6)

Guidance literature:

In diethyl ether; reaction at 0°C, 1 hour;;

Reference yield: 63.0%

Hexafluorobenzene (392-56-3) + L-Lactic acid (79-33-4,106989-11-1,26811-96-1,31587-11-8,26100-51-6) → 1-(pentafluorophenyl)ethanol (830-50-2,75853-08-6)

Guidance literature:

With Ir(dFFppy)₂(dtbbpy)PF₆; lithium carbonate; In dimethyl sulfoxide; at 35 ℃; for 48h; Inert atmosphere; Irradiation; Sealed tube;

DOI:10.1002/anie.202015596

upstream raw materials:

Hexafluorobenzene

ethanol

Pentafluorobenzene

acetaldehyde

Downstream raw materials:

(1'R)-N-(1'-Phenylethyl)carbamidsaeure-<(1S)-1-(pentafluorphenyl)ethylester>

(1'R)-N-(1'-Phenylethyl)carbamidsaeure-<(1R)-1-(pentafluorphenyl)ethylester>

(S)-1-(2',3',4',5',6'-perfluorophenyl)ethanol

(R)-(+)-1-(pentafluorophenyl)ethanol

Refernces

• 1、 Yuan, Bo,Debecker, Damien P.,Wu, Xiaofeng,Xiao, Jianliang,Fei, Qiang,Turner, Nicholas J.. "One-pot Chemoenzymatic Deracemisation of Secondary Alcohols Employing Variants of Galactose Oxidase and Transfer Hydrogenation". . p. 6191 - 6195. Retrieved 2020/10/15.
• 2、 Falconnet, Alban,Magre, Marc,Maity, Bholanath,Cavallo, Luigi,Rueping, Magnus. "Asymmetric Magnesium-Catalyzed Hydroboration by Metal-Ligand Cooperative Catalysis". supporting information. p. 17567 - 17571. Retrieved 2019/11/13.