3,5-Bis(2-cyanoprop-2-yl)toluene

Base Information

• Chemical Name: 3,5-Bis(2-cyanoprop-2-yl)toluene
• CAS No.: 120511-72-0
• Molecular Formula: C15H18N2
• Molecular Weight: 226.321
• Hs Code.: 2926900005
• Mol file: 120511-72-0.mol

Synonyms:1,3-Benzenediacetonitrile,α,α,α',α',5-pentamethyl- (9CI);2,2'-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile);2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile;3,5-Bis(2-cyano-2-methylethyl)toluene;

Chemical Property of 3,5-Bis(2-cyanoprop-2-yl)toluene

Chemical Property:

• Appearance/Colour: White crystalline powder
• Melting Point: 127-130 °C
• Boiling Point: 339.089 °C at 760 mmHg
• Flash Point: 146.304 °C
• PSA: 47.58000
• Density: 1.002 g/cm³
• LogP: 3.59736
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)

Purity/Quality:

99% ^*data from raw suppliers

α,α,α’,α’-Tetramethyl-5-methyl-1,3-benzenediacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 3,5-Bis(2-cyanoprop-2-yl)toluene is a labelled intermediate in the synthesis of Anastrozole, an aromatase inhibitor. Used as an antineoplastic. α,α,α’,α’-Tetramethyl-5-methyl-1,3-benzenediacetonitrile (Anastrozole EP Impurity H) is an intermediate in the synthesis of Anastrozole (A637425), an aromatase inhibitor. Used as an antineoplastic. An intermediate in the synthesis of Anastrozole (A637425), an aromatase inhibitor. Used as an antineoplastic.

Technology Process of 3,5-Bis(2-cyanoprop-2-yl)toluene

There total 35 articles about 3,5-Bis(2-cyanoprop-2-yl)toluene 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: 90.4%

benzoyl chloride (98-88-4) + rac-Ala-OH (302-72-7,25191-17-7,18875-37-1) → N-Benzoylalanine (2198-64-3,1205-02-3,90988-29-7)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In water;

Reference yield: 72.0%

benzoyl chloride (98-88-4) + rac-Ala-OH (302-72-7,25191-17-7,18875-37-1) → Bz-Ala-Ala (31677-20-0) + N-Benzoylalanine (2198-64-3,1205-02-3,90988-29-7)

Guidance literature:

With sodium hydroxide; N-ethyl-N,N-diisopropylamine; In water; Product distribution; N-acylation of various aminoacids;

Reference yield: 55.0%

hydrochloride salt of methyl 2-N-benzoylamino-3-amino-2-propenoate → N-Benzoylalanine (2198-64-3,1205-02-3,90988-29-7)

Guidance literature:

With hydrogen; {(1,5-cyclooctadiene)Rh(1,2-bis((2R,5R)-2,5-diethylphospholano)benzene)}triflate; In methanol; at 20 ℃;

DOI:10.1021/jo001151n

upstream raw materials:

(3-cyanomethyl-5-methyl-phenyl)-acetonitrile

methyl iodide

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

sodium triazole

Downstream raw materials:

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

anastrozol

3,5-bis(2-cyanopropan-2-yl)benzoic acid

C₁₉H₂₂N₂O₄

Refernces

• 1、 Zhou, Liandi,Liu, Wei,Zhao, Yongli,Chen, Junmin. "Cu(II)-promoted oxidative C-N bond cleavage of N-benzoylamino acids to primary aryl amides". . p. 52 - 62. Retrieved 2021/02/06.
• 2、 Chen, Jian,Zhu, Shaolin. "Nickel-Catalyzed Multicomponent Coupling: Synthesis of α-Chiral Ketones by Reductive Hydrocarbonylation of Alkenes". supporting information. p. 14089 - 14096. Retrieved 2021/09/13.