4,4'-Dimethylbenzhydrol

Base Information

• Chemical Name: 4,4'-Dimethylbenzhydrol
• CAS No.: 885-77-8
• Molecular Formula: C15H16O
• Molecular Weight: 212.291
• Hs Code.: 2902909090
• European Community (EC) Number: 674-260-4
• NSC Number: 129834
• DSSTox Substance ID: DTXSID60299377
• Nikkaji Number: J123.945G
• Wikidata: Q82041747
• Mol file: 885-77-8.mol

Synonyms:4,4'-Dimethylbenzhydrol;885-77-8;Di-p-Tolylmethanol;Bis(4-methylphenyl)methanol;Benzenemethanol, 4-methyl-.alpha.-(4-methylphenyl)-;Benzhydrol, 4,4'-dimethyl-;dip-tolylmethanol;NSC129834;Di-(4-tolyl)-methanol;Benzhydrol,4'-dimethyl-;4,4'- dimethylbenzhydrol;bis(4-methylphenyl)carbinol;SCHEMBL96180;4,4'-dimethyldiphenylmethanol;[bis(4-methylphenyl)]methanol;Bis(4-methylphenyl)methanol #;DTXSID60299377;AMY41603;MFCD00017216;AKOS003584069;NSC-129834;AC-13530;BS-23189;CS-0206282;D5460;FT-0617088;D90395;A842713

Chemical Property of 4,4'-Dimethylbenzhydrol

Chemical Property:

• Melting Point: 71-73°C
• Boiling Point: 352.7 °C at 760 mmHg
• PKA: 13.82±0.20(Predicted)
• Flash Point: 149.2 °C
• PSA: 20.23000
• Density: 1.063g/cm³
• LogP: 3.38510
• Water Solubility.: Insoluble in water.
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 212.120115130
• Heavy Atom Count: 16
• Complexity: 176

Purity/Quality:

99%, ^*data from raw suppliers

4,4''-Dimethylbenzhydrol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)O
• Uses: 4,4'-Dimethylbenzhydrol is used as pharmaceutical intermediates.

Technology Process of 4,4'-Dimethylbenzhydrol

There total 49 articles about 4,4'-Dimethylbenzhydrol 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: 98.0%

4-methylphenylboronic acid (5720-05-8) + 4-methyl-benzaldehyde (104-87-0) → 4,4'-dimethylbenzhydrol (885-77-8)

Guidance literature:

With Rh₂(trifluoroacetate)₄(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)₂; potassium tert-butylate; In methanol; at 65 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.tet.2010.08.050

Reference yield: 98.0%

bis(p-methylphenyl)-methanone (611-97-2) → 4,4'-dimethylbenzhydrol (885-77-8)

Guidance literature:

With hydrogen; In tetrahydrofuran; at 60 ℃; for 45h; under 760.051 Torr;

DOI:10.1002/anie.201206051

Reference yield: 91.0%

carbon monoxide (201230-82-2) + toluene (108-88-3,15644-74-3,16713-13-6) → bis(p-methylphenyl)-methanone (611-97-2) + 4,4'-dimethylbenzhydrol (885-77-8) + 4-methyl-benzaldehyde (104-87-0) + 2-methylphenyl aldehyde (529-20-4)

Guidance literature:

With hydrogen fluoride; boron trifluoride; at 45 ℃; for 1h; under 37503.8 - 60006 Torr; Further byproducts.;

DOI:10.1055/s-2006-942480

upstream raw materials:

bis(p-methylphenyl)-methanone

tetra(4-methylphenyl)-1,2-ethanediol

Phenetole

para-methylphenylmagnesium bromide

Downstream raw materials:

bromo(bis-p-tolyl)methane

tri-p-tolylmethane

[2-(2-Di-p-tolylmethoxy-ethoxy)-ethyl]-dimethyl-amine

Oxalsaeure-bis-<4,4'-dimethyl-benzhydryl-ester>

Refernces

• 1、 Cao, Dawei,Xia, Shumei,Pan, Pan,Zeng, Huiying,Li, Chao-Jun,Peng, Yong. "Light-driven MPV-type reduction of aryl ketones/aldehydes to alcohols with isopropanol under mild conditions". supporting information. p. 7539 - 7543. Retrieved 2021/10/12.
• 2、 Cazin, Catherine S. J.,Guillet, Sébastien G.,Liu, Yaxu,Ma, Xinyuan,Nolan, Steven P.. "Simple synthesis of [Ru(CO3)(NHC)(p-cymene)] complexes and their use in transfer hydrogenation catalysis". . p. 13012 - 13019. Retrieved 2021/10/12.