2-[3-(2-Cyanopropan-2-yl)-5-formylphenyl]-2-methylpropanenitrile

Base Information

• Chemical Name: 2-[3-(2-Cyanopropan-2-yl)-5-formylphenyl]-2-methylpropanenitrile
• CAS No.: 120511-89-9
• Molecular Formula: C15H16N2O
• Molecular Weight: 240.305
• DSSTox Substance ID: DTXSID10467741
• Mol file: 120511-89-9.mol

Synonyms:120511-89-9;2-[3-(2-cyanopropan-2-yl)-5-formylphenyl]-2-methylpropanenitrile;5-FORMYL-ALPHA,ALPHA,ALPHA',ALPHA'-TETRAMETHYL-1,3-BENZENEDIACETONITRILE;ASENLPBGAFMFPN-UHFFFAOYSA-N;AGN-PC-00AHWP;SCHEMBL8067987;DTXSID10467741;CHEBI:143331;FT-0668856;2,2'-(5 formyl-1,3-phenylene)di(2-methylpropiononitrile);2,2'-(5-Formyl-1,3-phenylene)bis(2-methylpropanenitrile);2,2'-(5-formyl-1,3-phenylene)di(2-methylpropiononitrile);2,2'-(5-formyl- 1,3-phenylene)di(2-methylpropiononitrile);2,2'-(5-Formylbenzene-1,3-diyl)bis(2-methylpropanenitrile);1,3-Benzenediacetonitrile, 5-formyl-?1,?1,?3,?3-tetramethyl-;1,3-Benzenediacetonitrile, 5-formyl-?,?,?',?'-tetramethyl- (9CI);5-Formyl-?1,?1,?3,?3-tetramethyl-1,3-benzenediacetonitrile;2,2'-(5-Formyl-1,3-phenylene)di(2-methylpropionitrile);3,5-Bis(2-cyanopropan-2-yl)benzaldehyde;5-Formyl-|A,|A,|A inverted exclamation mark ,|A inverted exclamation mark -tetramethyl-1,3-benzenediacetonitrile

Chemical Property of 2-[3-(2-Cyanopropan-2-yl)-5-formylphenyl]-2-methylpropanenitrile

Chemical Property:

• PSA: 64.65000
• LogP: 3.10146
• Solubility.: Chloroform, Dichloroform, Methanol
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 240.126263138
• Heavy Atom Count: 18
• Complexity: 382

Purity/Quality:

97% ^*data from raw suppliers

5-Formyl-α,α,α’,α’-tetramethyl-1,3-benzenediacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C#N)C1=CC(=CC(=C1)C=O)C(C)(C)C#N
• Uses: Intermediate in the synthesis of Anastrozole impurity E (T291495). Anastrozole Formyl Impurity Intermediate in the synthesis of Anastrozole impurity E (T291495).

Technology Process of 2-[3-(2-Cyanopropan-2-yl)-5-formylphenyl]-2-methylpropanenitrile

There total 3 articles about 2-[3-(2-Cyanopropan-2-yl)-5-formylphenyl]-2-methylpropanenitrile 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: 94.0%

3,5-bis-(cyano-dimethyl-methyl)-benzoic acid methyl ester (871116-81-3) → 3,5-bis(2-cyanopropan-2-yl)benzaldehyde (120511-89-9)

Guidance literature:

With lithium borohydride; In methanol; at 20 - 40 ℃; for 8h;

Reference yield:

C19H22N2O4 (872967-71-0) → 3,5-bis(2-cyanopropan-2-yl)benzaldehyde (120511-89-9)

Guidance literature:

With sulfuric acid; water; In ethanol; at 40 ℃; for 1h; Heating / reflux;

Reference yield:

2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile (120511-88-8) → 3,5-bis(2-cyanopropan-2-yl)benzaldehyde (120511-89-9)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane;

upstream raw materials:

2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile

C₁₉H₂₂N₂O₄

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

Downstream raw materials:

2,2'-[5-(1-hydroxy-1-(3-pyridyl)methyl)-1,3-phenylene]di(2-methylpropiononitrile)

anastrozol