(S)-1,1,1-Trifluoro-2-propanol

Base Information

• Chemical Name: (S)-1,1,1-Trifluoro-2-propanol
• CAS No.: 3539-97-7
• Molecular Formula: C₃H₅F₃O
• Molecular Weight: 114.067
• Hs Code.: 2905599890
• European Community (EC) Number: 690-088-2
• DSSTox Substance ID: DTXSID10426459
• Nikkaji Number: J52.780G
• Wikidata: Q72513281
• Mol file: 3539-97-7.mol

Synonyms:3539-97-7;(S)-1,1,1-TRIFLUORO-2-PROPANOL;(2S)-1,1,1-trifluoropropan-2-ol;17556-48-8;(S)-1,1,1-trifluoropropan-2-ol;(S)-(-)-1,1,1-trifluoro-2-propanol;2-PROPANOL, 1,1,1-TRIFLUORO-, (2S)-;(S)-1,1,1-Trifluoroisopropanol;(S)-1,1,1-trifluoro-propan-2-ol;(S)-1,1,1-Trifluoropropanol;MFCD06797331;(s)-trifluoroisopropanol;SCHEMBL11569;DTXSID10426459;(S)-1,1,1-trifluor-2-propanol;(25)-1,1,1-trifluoropropan-2-ol;AKOS017343750;AS-76114;CS-0130643;EN300-1929750;A855574

Chemical Property of (S)-1,1,1-Trifluoro-2-propanol

Chemical Property:

• Boiling Point: 67.0±35.0℃ (760 Torr)
• PKA: 12.53±0.20(Predicted)
• Flash Point: 38.8±17.0℃
• PSA: 20.23000
• Density: 1.235±0.06 g/cm3 (20 oC 760 Torr)
• LogP: 0.92950
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 114.02924926
• Heavy Atom Count: 7
• Complexity: 57.7

Purity/Quality:

99.3% ^*data from raw suppliers

(S)-1,1,1-Trifluoro-2-propanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(F)(F)F)O
• Isomeric SMILES: C[C@@H](C(F)(F)F)O
• Description: (S)-1,1,1-Trifluoro-2-propanol is a compound important as an intermediate for various medicines and agrichemicals. Aside from methods using chemical catalysts, biological methods of reducing 1,1,1-trifluoroacetone to (S)-1,1,1-trifluoro-2-propanol by having microbial enzymes act on 1,1,1-trifluoroacetone has hitherto been studied.
• Uses: (S)-1,1,1-TRIFLUORO-2-PROPANOL can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in laboratory research and development and chemical production processes.

Technology Process of (S)-1,1,1-Trifluoro-2-propanol

There total 14 articles about (S)-1,1,1-Trifluoro-2-propanol 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%

1,1,1-trifluoro-2-propanone (421-50-1) → (S)-1,1,1-trifluoro-2-propanol (374-01-6,17556-48-8,17628-73-8,3539-97-7)

Guidance literature:

With tetrabutylammomium bromide; water; potassium formate; acetic acid; RuCl[(S,S)-2-naphthylSO₂dpen](mesitylene); at 30 ℃; for 21h; Product distribution / selectivity; Inert atmosphere; Autoclave;

Reference yield: 100.0%

1,1,1-trifluoro-2-propanone (421-50-1) → (R)-1,1,1-trifluoropropanol (374-01-6,3539-97-7,17556-48-8,17628-73-8)

Guidance literature:

With formic acid; tetrabutylammomium bromide; water; potassium formate; RuCl[(R,R)-3-ClPhSO₂dpen](mesitylene); at 30 ℃; for 21h; Product distribution / selectivity; Inert atmosphere; Autoclave;

Reference yield: 93.0%

1,1,1-trifluoroisopropanol (374-01-6) → (S)-1,1,1-trifluoro-2-propanol (374-01-6,17556-48-8,17628-73-8,3539-97-7)

Guidance literature:

With raney Ni; novozyme 435; In hexane; for 20h; Reagent/catalyst; Reflux; Enzymatic reaction;

upstream raw materials:

1,1,1-trifluoro-2-propanone

1,1,1-trifluoro-2,3-epoxypropane

(S)-2-trifluoromethyl-oxirane

methanol

Downstream raw materials:

C₁₀H₈ClF₃O₃

5-methane-sulfonyl-2-((S)-2,2,2-trifluoro-1-methyl-ethoxy)-benzoic acid

2-[4-(5-{3-methyl-4-[(1R)-2,2,2-trifluoro-1-methylethoxy]phenyl}-1,2,4-oxadiazol-3-yl)-1H-indol-1-yl]acetamide

2-((S)-2,2,2-trifluoro-1-methyl-ethoxy)-benzoic acid

Refernces

• 1、 -. "ION CHANNEL MODULATORS". Paragraph 0373-0374. . Retrieved 2020/12/13.
• 2、 -. "COMPOUNDS AND THEIR METHODS OF USE". Page/Page column 64; 65. . Retrieved 2019/03/05.