(3R)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol

Base Information

• Chemical Name: (3R)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol
• CAS No.: 135859-37-9
• Molecular Formula: C₁₁H₁₃F₃O₄S
• Molecular Weight: 298.283
• DSSTox Substance ID: DTXSID30454017
• Nikkaji Number: J3.109.640E
• Wikidata: Q82275337
• Mol file: 135859-37-9.mol

Synonyms:135859-37-9;(3R)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol;(3R)- 4,4,4-Trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol;[(3R)-4,4,4-trifluoro-3-hydroxybutyl] 4-methylbenzenesulfonate;SCHEMBL1553193;DTXSID30454017;MANGANESE(II)DIFORMATEDIHYDRATE;AKOS015909175;(R)-4,4,4-Trifluoro-1,3-butanediol 1-tosylate;(3R)-4,4,4-Trifluoro-3-hydroxybutyl 4-methylbenzene-1-sulfonate;(R)-toluene-4-sulfonic acid 4,4,4-trifluoro-3-hydroxy-butyl ester

Chemical Property of (3R)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol

Chemical Property:

• PSA: 71.98000
• LogP: 3.09440
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 298.04866455
• Heavy Atom Count: 19
• Complexity: 366

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCC(C(F)(F)F)O
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC[C@H](C(F)(F)F)O

Technology Process of (3R)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol

There total 2 articles about (3R)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol 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: 62.0%

(±)-4,4,4-trifluorobutane-1,3-diol (433-25-0) + p-toluenesulfonyl chloride (98-59-9) → (±)-4,4,4-trifluoro-3-hydroxybutyl-4-methylbenzene sulfonate (82898-65-5,135859-37-9)

Guidance literature:

In pyridine; dichloromethane;

DOI:10.1016/S0022-1139(00)82221-6

Reference yield: 53.0%

(R)-4,4,4-trifluorobutane-1,3-diol (433-25-0,135154-88-0,135859-36-8) + p-toluenesulfonyl chloride (98-59-9) → 4,4,4-trifluoro-3-hydroxybutyl 4-methylbenzenesulfonate (135859-37-9)

Guidance literature:

With pyridine; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1039/c2cc32757k

Reference yield:

n-butyl magnesium bromide (693-03-8) + 4,4,4-trifluoro-3-hydroxybutyl 4-methylbenzenesulfonate (135859-37-9) → (2R)-1,1,1-trifluorooctan-2-ol (121170-45-4)

Guidance literature:

In diethyl ether; 1.) -70 deg C, 1.5 h, 2.) r.t., overnight;

DOI:10.1016/S0022-1139(97)00026-2

upstream raw materials:

(±)-4,4,4-trifluorobutane-1,3-diol

p-toluenesulfonyl chloride

(R)-4,4,4-trifluorobutane-1,3-diol

Downstream raw materials:

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

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