1,1,1-Trifluoro-2-octanol

Base Information

• Chemical Name: 1,1,1-Trifluoro-2-octanol
• CAS No.: 453-43-0
• Deprecated CAS: 128298-65-7
• Molecular Formula: C8H15 F3 O
• Molecular Weight: 184.202
• Hs Code.: 2905590090
• European Community (EC) Number: 207-220-8
• NSC Number: 42759
• DSSTox Substance ID: DTXSID00883239
• Nikkaji Number: J122.147G
• Mol file: 453-43-0.mol

Synonyms:1,1,1-Trifluoro-2-octanol;1,1,1-Trifluorooctan-2-ol;453-43-0;2-Octanol, 1,1,1-trifluoro-;EINECS 207-220-8;NSC 42759;C8H15F3O;1-(Trifluoromethyl)heptan-1-ol;NSC42759;1-trifluoromethyl-heptanol;1,1-Trifluoro-2-octanol;2-Octanol,1,1-trifluoro-;SCHEMBL574572;DTXSID00883239;1,1,1-trifluoro-2-octyl alcohol;C8-H15-F3-O;MFCD00069163;NSC-42759;AKOS009159476;SB47078;FT-0605190;FT-0733901;FT-0773829;E87067

Chemical Property of 1,1,1-Trifluoro-2-octanol

Chemical Property:

• Refractive Index: n20/D 1.384(lit.)
• Boiling Point: 192.4°Cat760mmHg
• Flash Point: 88.6°C
• PSA: 20.23000
• Density: 1.053g/cm³
• LogP: 2.88000
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 184.10749958
• Heavy Atom Count: 12
• Complexity: 111

Purity/Quality:

98%min ^*data from raw suppliers

1,1,1-Trifluorooctan-2-ol 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C(F)(F)F)O

Technology Process of 1,1,1-Trifluoro-2-octanol

There total 11 articles about 1,1,1-Trifluoro-2-octanol 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: 80.0%

heptanal (111-71-7) + Bromotrifluoromethane (75-63-8) → 1,1,1-trifluoro-2-octanol (453-43-0)

Guidance literature:

With tetrabutylammomium bromide; In N,N-dimethyl-formamide; at -10 ℃; for 5h; zinc rod anode, nickel cathode, 0.3 A;

DOI:10.1016/0040-4020(89)80140-1

Reference yield: 79.0%

1,1,1-trifluoro-oct-2-ene (407-65-8) → 1,1,1-trifluoro-2-octanol (453-43-0)

Guidance literature:

With dichloroborane;

DOI:10.1021/ol016779e

Reference yield: 48.0%

heptanal (111-71-7) + trifluoromethan (75-46-7) → 1,1,1-trifluoro-2-octanol (453-43-0)

Guidance literature:

With phosphazene base-P₄-tert-butyl; In tetrahydrofuran; hexane; at -40 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.jfluchem.2013.07.018

upstream raw materials:

diethyl ether

ethyl trifluoroacetate,

n-hexylmagnesium bromide

1,1,1-trifluoro-2-octanone

Downstream raw materials:

(2R)-1,1,1-trifluorooctan-2-ol

(S)-(-)-1,1,1-trifluoro-2-octanol

4-(1-trifluoromethylheptyloxymethyl)benzoic acid

Refernces

• 1、 Zhang, Yuan,Fujiu, Motohiro,Serizawa, Hiroki,Mikami, Koichi. "Organocatalysis approach to trifluoromethylation with fluoroform". supporting information. p. 367 - 371. Retrieved 2014/01/06.
• 2、 Hamada, Hiroki,Shiromoto, Mizuho,Funahashi, Makoto,Itoh, Toshiyuki,Nakamura, Kaoru. "Efficient synthesis of optically pure 1,1,1-trifluoro-2-alkanols through lipase-catalyzed acylation in organic media". . p. 2332 - 2336. Retrieved 2007/10/03.