3-(Trifluoromethyl)benzhydrol

Base Information

• Chemical Name: 3-(Trifluoromethyl)benzhydrol
• CAS No.: 728-80-3
• Molecular Formula: C14H11F3O
• Molecular Weight: 252.236
• Hs Code.: 29062990
• European Community (EC) Number: 620-771-2
• DSSTox Substance ID: DTXSID30380509
• Nikkaji Number: J398.200I
• Mol file: 728-80-3.mol

Synonyms:3-(Trifluoromethyl)benzhydrol;728-80-3;Phenyl(3-(trifluoromethyl)phenyl)methanol;5-(Trifluoromethyl)benzhydrol;phenyl-[3-(trifluoromethyl)phenyl]methanol;3-(Trifluoromethyl)Benzohydrol;210170-96-0;phenyl[3-(trifluoromethyl)phenyl]methanol;SCHEMBL4135655;DTXSID30380509;HMS1577C22;3-(Trifluoromethyl)benzhydrol, 97%;BBL018576;CK1132;MFCD00014397;STK887524;AKOS001476385;FS-4167;(3-trifluoromethylphenyl)(phenyl)methanol;AC-11414;(3-(trifluoromethyl)phenyl)(phenyl)methanol;CS-0312598;FT-0613927;alpha-phenyl-3-(trifluoromethyl)benzenemethanol;AB00073784-01;A837651;A866186;SR-01000406315;SR-01000406315-1;Phenyl 3-trifluoromethylphenyl carbinol~3-(Trifluoromethyl)diphenylmethanol

Chemical Property of 3-(Trifluoromethyl)benzhydrol

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 0.000283mmHg at 25°C
• Melting Point: 62-66 °C(lit.)
• Refractive Index: 1.531
• Boiling Point: 309.1 °C at 760 mmHg
• PKA: 13.36±0.20(Predicted)
• Flash Point: 129.2 °C
• PSA: 20.23000
• Density: 1.257 g/cm³
• LogP: 3.78710
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 252.07619946
• Heavy Atom Count: 18
• Complexity: 258

Purity/Quality:

99% ^*data from raw suppliers

3-(Trifluoromethyl)benzhydrol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,F
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(C2=CC(=CC=C2)C(F)(F)F)O

Technology Process of 3-(Trifluoromethyl)benzhydrol

There total 12 articles about 3-(Trifluoromethyl)benzhydrol 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: 99.0%

3-(trifluoromethyl)benzophenone (728-81-4) → 3-(trifluoromethyl)benzhydrol (728-80-3)

Guidance literature:

3-(trifluoromethyl)benzophenone; With (R)-((4,4’-bi-1,3-benzodioxole)-5,5’-diyl)bis(bis(3,5-di-t-butyl-4-methoxyphenyl))phosphine; polymethylhydrosiloxane; copper(l) chloride; sodium t-butanolate; In toluene; at 0 ℃; for 0.5h; Inert atmosphere;

With sodium hydroxide; water; In ethyl acetate; toluene; for 1h; Inert atmosphere;

DOI:10.1021/ol801590j

Reference yield: 97.0%

3-bromo-1-trifluoromethylbenzene (401-78-5) + benzaldehyde (100-52-7) → 3-(trifluoromethyl)benzhydrol (728-80-3)

Guidance literature:

3-bromo-1-trifluoromethylbenzene; With magnesium; lithium chloride; In tetrahydrofuran; at 50 ℃; for 0.125h; Flow reactor;

benzaldehyde; In tetrahydrofuran; at 20 ℃; for 0.333333h; Flow reactor;

DOI:10.1021/acs.orglett.7b01590

Reference yield: 77.0%

3-Trifluoromethylbenzaldehyde (454-89-7) + phenylmagnesium bromide (100-58-3) → 3-(trifluoromethyl)benzhydrol (728-80-3)

Guidance literature:

In tetrahydrofuran; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.ejmech.2018.11.010

upstream raw materials:

3-(trifluoromethyl)benzophenone

3-(trifluoromethyl)phenylmagnesium bromide

benzaldehyde

n-butyllithium

Refernces

• 1、 Winters, Maria,DuHadaway, James B.,Pham, Khoa N.,Lewis-Ballester, Ariel,Badir, Shorouk,Wai, Jenny,Sheikh, Eesha,Yeh, Syun-Ru,Prendergast, George C.,Muller, Alexander J.,Malachowski, William P.. "Diaryl hydroxylamines as pan or dual inhibitors of indoleamine 2,3-dioxygenase-1, indoleamine 2,3-dioxygenase-2 and tryptophan dioxygenase". supporting information. p. 455 - 464. Retrieved 2018/11/25.
• 2、 Pajouhesh, Hassan,Feng, Zhong-Ping,Ding, Yanbing,Zhang, Lingyun,Pajouhesh, Hossein,Morrison, Jerrie-Lynn,Belardetti, Francesco,Tringham, Elizabeth,Simonson, Eric,Vanderah, Todd W.,Porreca, Frank,Zamponi, Gerald W.,Mitscher, Lester A.,Snutch, Terrance P.. "Structure-activity relationships of diphenylpiperazine N-type calcium channel inhibitors". scheme or table. p. 1378 - 1383. Retrieved 2010/07/06.