2-Methylbenzhydrol

Base Information

• Chemical Name: 2-Methylbenzhydrol
• CAS No.: 5472-13-9
• Deprecated CAS: 127309-00-6
• Molecular Formula: C14H14O
• Molecular Weight: 198.265
• Hs Code.: 29062990
• European Community (EC) Number: 226-810-6
• NSC Number: 27910
• UNII: 6ZBN87Y7J6
• DSSTox Substance ID: DTXSID40884169
• Nikkaji Number: J210.551I
• Wikidata: Q27265774
• Mol file: 5472-13-9.mol

Synonyms:2-methylbenzhydrol;o-methylbenzhydrol

Chemical Property of 2-Methylbenzhydrol

Chemical Property:

• Appearance/Colour: almost white adhering powder
• Vapor Pressure: 0.000111mmHg at 25°C
• Melting Point: 93-95 ºC
• Refractive Index: 1.59
• Boiling Point: 323 °C at 760 mmHg
• PKA: 13.56±0.20(Predicted)
• Flash Point: 145.8 °C
• PSA: 20.23000
• Density: 1.081 g/cm³
• LogP: 3.07670
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Ethanol (Slightly),
• 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: 184

Purity/Quality:

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

2-Methylbenzhydrol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1C(C2=CC=CC=C2)O
• Uses: A metabolite of the antihistaminic Orphenadrine (O695300).

Technology Process of 2-Methylbenzhydrol

There total 108 articles about 2-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: 100.0%

2-Methylbenzophenone (131-58-8) → 2-methylbenzhydrol (5472-13-9)

Guidance literature:

With [(OC-6-13)-RuCl₂[P(p-CH₃C₆H₅)3]2(en)]; potassium tert-butylate; hydrogen; In isopropyl alcohol; at 35 ℃; for 18h; under 6080.41 Torr;

DOI:10.1021/ol9904139

Reference yield: 99.0%

2-methylphenyl bromide (95-46-5) + benzaldehyde (100-52-7) → 2-methylbenzhydrol (5472-13-9)

Guidance literature:

2-methylphenyl bromide; With iodine; magnesium; In tetrahydrofuran; at 100 ℃; for 1h; microwave irradiation;

benzaldehyde; In tetrahydrofuran; at 100 ℃; for 0.5h; microwave irradiation;

DOI:10.1055/s-2005-869856

Reference yield: 95.0%

2-methylphenyl aldehyde (529-20-4) + phenylboronic acid (98-80-6) → 2-methylbenzhydrol (5472-13-9)

Guidance literature:

With bis(η3-allyl-μ-chloropalladium(II)); 1-(2-bromophenyl)-3-(2,6-diisopropylphenyl)-4,5-dihydroimidazolinium chloride; caesium carbonate; In 1,4-dioxane; at 80 ℃; for 3h; Inert atmosphere; Sealed tube;

DOI:10.1016/j.tet.2014.11.051

upstream raw materials:

2,2'-dimethylbenzopinacol

2-Methylbenzophenone

ortho-tolylmagnesium bromide

benzaldehyde

Downstream raw materials:

<2-Chlor-aethyl>-<2-methyl-benzhydryl>-aether

2-(Phenyl-o-tolyl-methoxy)-acetamide

N-Carbamoylmethyl-2-(phenyl-o-tolyl-methoxy)-acetamide

1-(2-methyl-benzhydryloxy)-piperidine

Refernces

• 1、 Wang, Kuan,Lan, Jie,He, Zhen-Hong,Cao, Zhe,Wang, Weitao,Yang, Yang,Liu, Zhao-Tie. "Experimental and density functional theory studies on hydroxymethylation of phenylboronic acids with paraformaldehyde over a Rh-PPh3 catalyst". . . Retrieved 2020/12/01.
• 2、 -. "Method for synthesizing chiral secondary alcohol compound". Paragraph 0038-0043; 0094-0098. . Retrieved 2021/05/29.