5-(Hydroxymethyl)-alpha,alpha,alpha',alpha'-tetramethyl-1,3-benzenediacetonitrile

Base Information

• Chemical Name: 5-(Hydroxymethyl)-alpha,alpha,alpha',alpha'-tetramethyl-1,3-benzenediacetonitrile
• CAS No.: 120511-88-8
• Molecular Formula: C15H18N2O
• Molecular Weight: 242.321
• Mol file: 120511-88-8.mol

Synonyms:2-[3-(Cyanodimethylmethyl)-5-hydroxymethylphenyl]-2-methylpropionitrile;1,3-Benzenediacetonitrile,5-(hydroxymethyl)-a,a,a',a'-tetramethyl- (9CI);

Chemical Property of 5-(Hydroxymethyl)-alpha,alpha,alpha',alpha'-tetramethyl-1,3-benzenediacetonitrile

Chemical Property:

• Melting Point: 150-160 °C
• Boiling Point: 382.3 °C at 760 mmHg
• PKA: 14.34±0.10(Predicted)
• Flash Point: 185 °C
• PSA: 67.81000
• Density: 1.084 g/cm³
• LogP: 2.78126

Purity/Quality:

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

AnastrozoleEPImpurityE(2-[3-(Cyanodimethylmethyl)-5-hydroxymethylphenyl]-2-methylpropionitrile) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 5-(Hydroxymethyl)-alpha,alpha,alpha',alpha'-tetramethyl-1,3-benzenediacetonitrile

There total 1 articles about 5-(Hydroxymethyl)-alpha,alpha,alpha',alpha'-tetramethyl-1,3-benzenediacetonitrile 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: 99.5%

3,5-bis-(cyano-dimethyl-methyl)-benzoic acid methyl ester (871116-81-3) → 2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile (120511-88-8)

Guidance literature:

With lithium borohydride; In tetrahydrofuran; for 3h; Heating;

DOI:10.1039/b707768h

Reference yield: 87.0%

2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile (120511-88-8) → α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile (120511-91-3)

Guidance literature:

With thionyl chloride; In N,N-dimethyl acetamide; at 15 - 35 ℃; for 1.75 - 3.25h;

Reference yield:

2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile (120511-88-8) + 1-(4-toluenesulfonyl)-1H-1,2,4-triazole (13578-51-3) → anastrozol (120511-73-1)

Guidance literature:

2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile; With sodium hydride; In tetrahydrofuran; at 70 ℃; for 0.5h;

1-(4-toluenesulfonyl)-1H-1,2,4-triazole; In ISOPROPYLAMIDE; at 20 ℃; for 0.333333h; Product distribution / selectivity;

upstream raw materials:

3,5-bis-(cyano-dimethyl-methyl)-benzoic acid methyl ester

Downstream raw materials:

α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile

3,5-bis(2-cyanopropan-2-yl)benzaldehyde

anastrozol

Refernces

• 1、 -. "PHENYL-SULFAMATES AS AROMATASE INHIBITORS". Page/Page column 57-58. . Retrieved 2008/06/13.