3,5-Bis(trifluoromethyl)benzyl alcohol

Base Information

• Chemical Name: 3,5-Bis(trifluoromethyl)benzyl alcohol
• CAS No.: 32707-89-4
• Molecular Formula: C9H6F6O
• Molecular Weight: 244.136
• Hs Code.: 29052900
• European Community (EC) Number: 251-168-9
• DSSTox Substance ID: DTXSID10186389
• Nikkaji Number: J236.278C
• Wikidata: Q72447224
• Mol file: 32707-89-4.mol

Synonyms:3,5-Bis(trifluoromethyl)benzyl alcohol;32707-89-4;(3,5-bis(trifluoromethyl)phenyl)methanol;[3,5-Bis(trifluoromethyl)phenyl]methanol;3,5-ditrifluoromethylbenzyl alcohol;Benzenemethanol, 3,5-bis(trifluoromethyl)-;MFCD00009907;EINECS 251-168-9;3,5-di(Trifluoromethyl)benzyl alcohol;(3,5-bis-trifluoromethyl-phenyl)-methanol;3,5-bis(trifluoromethyl)benzylalcohol;[3,5-di(trifluoromethyl)phenyl]methanol;3,5-bis-(Trifluoromethyl)benzyl alcohol;SCHEMBL265486;BJTWPJOGDWRYDD-UHFFFAOYSA-;DTXSID10186389;AMY36980;3,5-bistrifluoromethylbenzyl alcohol;CK2451;AKOS003368037;3,5 bis(trifluoromethyl)benzyl alcohol;CS-W012741;DS-2665;3,5-Bis(trifluoromethyl)benzenemethanol;3,5-bis(trifluoro-methyl)benzyl alcohol;AC-10437;SY013530;[3,5-Bis(trifluoromethyl)phenyl]methanol #;B1752;FT-0614460;3,5-Bis(trifluoromethyl)benzyl alcohol, 98%;EN300-1932086;W-106828

Chemical Property of 3,5-Bis(trifluoromethyl)benzyl alcohol

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.823mmHg at 25°C
• Melting Point: 53-56 °C(lit.)
• Refractive Index: 1.415
• Boiling Point: 173.9 °C at 760 mmHg
• PKA: 13.92±0.10(Predicted)
• Flash Point: 97.8 °C
• PSA: 20.23000
• Density: 1.433 g/cm³
• LogP: 3.21650
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 244.03228378
• Heavy Atom Count: 16
• Complexity: 211

Purity/Quality:

99% ^*data from raw suppliers

3,5-Bis(trifluoromethyl)benzyl Alcohol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36-37/39-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CO

Technology Process of 3,5-Bis(trifluoromethyl)benzyl alcohol

There total 8 articles about 3,5-Bis(trifluoromethyl)benzyl alcohol 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: 96.0%

3,5-Bis(trifluoromethyl)benzaldehyde (401-95-6) → 3,5-bis(trifluoromethyl)benzenemethanol (32707-89-4)

Guidance literature:

With methanol; sodium tetrahydroborate; at 20 - 30 ℃; Temperature; Reagent/catalyst;

Reference yield: 92.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 3,5-bis(trifluoromethyl)phenylmagnesium bromide (112981-69-8) → 3,5-bis(trifluoromethyl)benzenemethanol (32707-89-4)

Guidance literature:

formaldehyd; 3,5-bis(trifluoromethyl)phenylmagnesium bromide; In tetrahydrofuran; at 45 ℃; for 6h;

With sulfuric acid; water; In tetrahydrofuran; at 37 ℃; for 1h;

Reference yield: 90.0%

3,5-bistrifluoromethylbenzoic acid (725-89-3) → 3,5-bis(trifluoromethyl)benzenemethanol (32707-89-4)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 3h; Heating;

DOI:10.1021/ja00294a040

upstream raw materials:

3,5-bistrifluoromethylbenzoic acid

3,5-Bis(trifluoromethyl)benzaldehyde

diethylzinc

formaldehyd

Downstream raw materials:

3,5-Bis(trifluoromethyl)benzaldehyde

3,5-bis-(trifluoromethyl)benzyl trifluoromethanesulfonate

3,5-bis(trifluoromethyl)phenylmethyl 4-oxo-1-phenylcyclohexanecarboxylate

2-(3,5-bis(trifluoromethyl)benzyloxy)-N-methoxy-N-methylacetamide

Refernces

• 1、 Higuchi, Takafumi,Tagawa, Risa,Iimuro, Atsuhiro,Akiyama, Shoko,Nagae, Haruki,Mashima, Kazushi. "Tunable Ligand Effects on Ruthenium Catalyst Activity for Selectively Preparing Imines or Amides by Dehydrogenative Coupling Reactions of Alcohols and Amines". supporting information. p. 12795 - 12804. Retrieved 2017/09/06.
• 2、 Yamamoto, Tetsuya,Zhumagazin, Azamat,Furusawa, Takuma,Tanaka, Ryoji,Yamakawa, Tetsu,Oe, Yohei,Ohtab, Tetsuo. "Palladium-catalyzed hydroxymethylation of aryl-and heteroarylboronic acids using aqueous formaldehyde". supporting information. p. 3525 - 3529. Retrieved 2015/01/09.