3,3,3-Trifluoropropane-1,2-diol

Base Information

• Chemical Name: 3,3,3-Trifluoropropane-1,2-diol
• CAS No.: 431-39-0
• Molecular Formula: C3H5F3O2
• Molecular Weight: 130.067
• Hs Code.: 2905399590
• European Community (EC) Number: 689-342-5
• DSSTox Substance ID: DTXSID801303564
• Nikkaji Number: J1.682.253A
• Mol file: 431-39-0.mol

Synonyms:3,3,3-trifluoropropane-1,2-diol;431-39-0;3,3,3-Trifluoro-1,2-propanediol;1,2-Propanediol, 3,3,3-trifluoro-, (S)-;SCHEMBL365292;(perfluoromethyl)ethylene glycol;DWNPUOOZAWJARX-UHFFFAOYSA-N;DTXSID801303564;MFCD02183521;2,3-Dihydroxy-1,1,1-trifluoropropane, 3,3,3-Trifluoropropylene glycol;AKOS013215751;BS-28793;CS-0138549;C77670;EN300-200368

Chemical Property of 3,3,3-Trifluoropropane-1,2-diol

Chemical Property:

• Boiling Point: 88.6 °C(Press: 26 Torr)
• PKA: 11.72±0.20(Predicted)
• PSA: 40.46000
• Density: 1.447±0.06 g/cm3(Predicted)
• LogP: -0.09810
• XLogP3: 0
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 130.02416388
• Heavy Atom Count: 8
• Complexity: 69.4

Purity/Quality:

95% ^*data from raw suppliers

3,3,3-Trifluoropropane-1,2-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(C(F)(F)F)O)O

Technology Process of 3,3,3-Trifluoropropane-1,2-diol

There total 3 articles about 3,3,3-Trifluoropropane-1,2-diol 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:

1,1,1-trifluoropropylene (677-21-4) → (rac)-3,3,3-trifluoro-1,2-propanediol (431-39-0) + trifluoroacetic acid (76-05-1)

Guidance literature:

With ruthenium trichloride; sodium periodate; sulfuric acid; In water; ethyl acetate; acetonitrile; at 0 - 5 ℃; Reagent/catalyst; Solvent; Overall yield = 95.1 %; chemoselective reaction;

Reference yield:

1,1,1-trifluoro-2,3-epoxypropane (359-41-1) + carbon dioxide (124-38-9,18923-20-1) → 4-(trifluoromethyl)-1,3-dioxolan-2-one (167951-80-6,167951-81-7) + (rac)-3,3,3-trifluoro-1,2-propanediol (431-39-0)

Guidance literature:

With hydrogen bromide; triethylamine; at 100 ℃; for 4h; under 3750.38 Torr; Reagent/catalyst; Temperature; Pressure; Overall yield = 98.7 %; Overall yield = 44.3 g; Autoclave;

Reference yield:

1,1,1-trifluoro-2,3-epoxypropane (359-41-1) + 2-bromo-3,3,3-trifluoropropan-1-ol (311-86-4) + carbon dioxide (124-38-9,18923-20-1) → 4-(trifluoromethyl)-1,3-dioxolan-2-one (167951-80-6,167951-81-7) + (rac)-3,3,3-trifluoro-1,2-propanediol (431-39-0)

Guidance literature:

With 1H-imidazole; 1,2-dibromohexafluoropropane; water; at 50 - 120 ℃; for 28h; under 15001.5 Torr; Reagent/catalyst; Temperature; Pressure; Overall yield = 98.9 %; Overall yield = 42.3 g; Autoclave;

upstream raw materials:

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

carbon dioxide

2-bromo-3,3,3-trifluoropropan-1-ol

1,1,1-trifluoropropylene

Downstream raw materials:

4-(trifluoromethyl)-1,3-dioxolan-2-one

Refernces

• 1、 -. "Preparation method of 3,3,3-trifluoropropylene carbonate and 3,3,3-trifluoro-1,2-propanediol by joint production". Paragraph 0028; 0031; 0033; 0034; 0035; 0037; 0042; 0052. . Retrieved 2018/07/07.