(2Z)-(6-Methoxy-2,3-dihydro-1H-inden-1-ylidene)acetonitrile

Base Information

• Chemical Name: (2Z)-(6-Methoxy-2,3-dihydro-1H-inden-1-ylidene)acetonitrile
• CAS No.: 468104-14-5
• Molecular Formula: C₁₂H₁₁NO
• Molecular Weight: 185.225
• DSSTox Substance ID: DTXSID20473075
• Mol file: 468104-14-5.mol

Synonyms:468104-14-5;(2Z)-2-(2,3-Dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile;(2Z)-2-(6-methoxy-2,3-dihydroinden-1-ylidene)acetonitrile;(2Z)-(6-Methoxy-2,3-dihydro-1H-inden-1-ylidene)acetonitrile;Acetonitrile, (2,3-dihydro-6-methoxy-1H-inden-1-ylidene)-, (2Z)- (9CI);SCHEMBL4688774;DTXSID20473075;ACETONITRILE,(2,3-DIHYDRO-6-METHOXY-1H-INDEN-1-YLIDENE)-,(2Z)-

Chemical Property of (2Z)-(6-Methoxy-2,3-dihydro-1H-inden-1-ylidene)acetonitrile

Chemical Property:

• PSA: 33.02000
• LogP: 2.54838
• Solubility.: Chloroform, Dichloromethane, Ethyl Acetate
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 185.084063974
• Heavy Atom Count: 14
• Complexity: 286

Purity/Quality:

95% ^*data from raw suppliers

(2Z)-2-(2,3-Dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=C(CCC2=CC#N)C=C1
• Isomeric SMILES: COC1=CC\2=C(CC/C2=C/C#N)C=C1
• Uses: A byproduct formed during the production of Ramelteon.

Technology Process of (2Z)-(6-Methoxy-2,3-dihydro-1H-inden-1-ylidene)acetonitrile

There total 2 articles about (2Z)-(6-Methoxy-2,3-dihydro-1H-inden-1-ylidene)acetonitrile 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: 73.0%

6-methoxy-2,3-dihydro-1H-inden-1-one (13623-25-1) + diethyl 1-cyanomethylphosphonate (2537-48-6) → (Z)-(2,3-dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile (468104-14-5) + (E)-(2,3-dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile (187871-98-3)

Guidance literature:

diethyl 1-cyanomethylphosphonate; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 0.5h;

6-methoxy-2,3-dihydro-1H-inden-1-one; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1021/jm020114g

Reference yield: 73.0%

6-methoxy-2,3-dihydro-1H-inden-1-one (13623-25-1) + diethyl 1-cyanomethylphosphonate (2537-48-6) → (Z)-(2,3-dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile (468104-14-5)

Guidance literature:

diethyl 1-cyanomethylphosphonate; With sodium hydride;

6-methoxy-2,3-dihydro-1H-inden-1-one;

Reference yield:

(Z)-(2,3-dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile (468104-14-5) → (S)-N-[2-(6-methoxyindan-1-yl)ethyl]propanamide (178678-16-5)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂; NH₃ / Raney-cobalt / ethanol / 40 °C / 3000.24 Torr

2: Et₃N / tetrahydrofuran / 0 °C

3: H₂ / Ru(OCOCH₃)2[(S)-BINAP] / methanol / 70 °C / 68255.5 Torr

With ammonia; hydrogen; triethylamine; Ru(OCOCH₃)2{(S)-2,2'-bis(diphenylphosphino)-1,1'-dinaphthyl)}; cobalt; In tetrahydrofuran; methanol; ethanol;

DOI:10.1021/jm020114g

upstream raw materials:

6-methoxy-2,3-dihydro-1H-inden-1-one

diethyl 1-cyanomethylphosphonate

Downstream raw materials:

(S)-N-[2-(6-methoxyindan-1-yl)ethyl]propanamide

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