4-Methylbenzhydrol

Base Information

• Chemical Name: 4-Methylbenzhydrol
• CAS No.: 1517-63-1
• Deprecated CAS: 38379-45-2
• Molecular Formula: C14H14O
• Molecular Weight: 198.265
• Hs Code.: 2907.29
• European Community (EC) Number: 216-171-1
• NSC Number: 5324
• DSSTox Substance ID: DTXSID30871846
• Nikkaji Number: J206.726I
• Mol file: 1517-63-1.mol

Synonyms:4-Methylbenzhydrol;1517-63-1;Phenyl(p-tolyl)methanol;p-Methylbenzhydrol;(4-Methylphenyl)(phenyl)methanol;Benzhydrol, 4-methyl-;Phenyl-p-tolyl-methanol;(4-methylphenyl)-phenylmethanol;4-Methyldiphenylmethanol;Benzenemethanol, 4-methyl-.alpha.-phenyl-;alpha-p-Tolylbenzyl alcohol;NSC 5324;EINECS 216-171-1;Benzenemethanol, 4-methyl-alpha-phenyl-;145191-23-7;NSC5324;Phenyl-p-tolylcarbinol;4-Methylbenzhydryl alcohol;SCHEMBL477590;DTXSID30871846;NSC-5324;(4-Methylphenyl)(phenyl)methanol #;4-Methyl-alpha-phenylbenzenemethanol;MFCD00004492;STK291001;AKOS000120726;AKOS016038144;AC-5136;AS-57965;CS-0173405;FT-0619062;M1176;EN300-21415;D91457;A809213;AE-641/04608053;W-111712;Z104496296

Chemical Property of 4-Methylbenzhydrol

Chemical Property:

• Appearance/Colour: white to off-white powder
• Vapor Pressure: 4.89E-05mmHg at 25°C
• Melting Point: 50-54 °C(lit.)
• Refractive Index: 1.59
• Boiling Point: 334.925 °C at 760 mmHg
• PKA: 13.68±0.20(Predicted)
• Flash Point: 145.378 °C
• PSA: 20.23000
• Density: 1.081 g/cm³
• LogP: 3.07670
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 198.104465066
• Heavy Atom Count: 15
• Complexity: 176

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Methyl-α-phenylbenzenemethanol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(C2=CC=CC=C2)O
• Uses: 4-Methyl-α-phenylbenzenemethanol is used in the synthesis of tropane analogs in the inhibition of binding at the dopamine transporter. Also is used in SAR studies relating to diphenylpiperazine N-type calcium channel inhibitors, analyzing their anti-hyperalgesic activity.

Technology Process of 4-Methylbenzhydrol

There total 184 articles about 4-Methylbenzhydrol 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%

4-methylphenylboronic acid (5720-05-8) + benzaldehyde (100-52-7) → 4-methylphenyl(phenyl)methanol (1517-63-1)

Guidance literature:

With potassium tert-butylate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride; dirhodium tetraacetate; In tert-Amyl alcohol; at 60 ℃; for 13h;

DOI:10.1021/jo800087n

Reference yield: 97.0%

4-methyl-benzaldehyde (104-87-0) + phenylboronic acid (98-80-6) → 4-methylphenyl(phenyl)methanol (1517-63-1)

Guidance literature:

With [(quinone)Rh(COD)]^-*K⁺; water; at 75 ℃; for 3h;

DOI:10.1021/ja0537981

Reference yield: 94.0%

triphenylboroxine (3262-89-3) + 4-methyl-benzaldehyde (104-87-0) → 4-methylphenyl(phenyl)methanol (1517-63-1)

Guidance literature:

triphenylboroxine; With bis(1,5-cyclooctadiene)nickel⁽⁰⁾; potassium phosphate; 4-chlorobenzophenone; In tetrahydrofuran; at 20 ℃;

4-methyl-benzaldehyde; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.tetlet.2009.12.033

upstream raw materials:

4-methylphenyl benzyl ether

4-Methylbenzophenone

tetrachloromethane

tri-(4-methylphenyl)aluminum

Downstream raw materials:

oxalic acid bis-(4-methyl-benzhydryl ester)

1-(bromo(phenyl)methyl)-4-methylbenzene

2,3-diphenyl-2,3-di-p-tolyl-oxirane

4-Methylbenzophenone

Refernces

• 1、 Hanusa, Timothy P.,Speight, Isaiah R.. "Exploration of mechanochemical activation in solid-state fluoro‐grignard reactions". . . Retrieved 2020.
• 2、 Maruyama, Kazuhiro,Katagiri, Toshimasa. "Investigation of Intermediate Radicals in the Grignard Reactions. Rates of Electron Transfer and of Successive R. Transfer to Ketones from Grignard Reagents". . p. 735 - 738. Retrieved 1987.
• 3、 Shen, Kai,Wen, Min,Fan, Chaogang,Lin, Shaohui,Pan, Qinmin. "Melamine-Based Porous Organic Polymers Supported Pd(II)-Catalyzed Addition of Arylboronic Acids to Aromatic Aldehydes". . p. 2612 - 2621. Retrieved 2021/01/15.
• 4、 Vyas, Vijyesh K.,Clarkson, Guy J.,Wills, Martin. "Enantioselective Synthesis of Bicyclopentane-Containing Alcohols via Asymmetric Transfer Hydrogenation". . p. 3179 - 3183. Retrieved 2021/05/04.