2-(6,7-Dihydrobenzo[b]thiophen-4(5H)-ylidene)malononitrile

Base Information

• Chemical Name: 2-(6,7-Dihydrobenzo[b]thiophen-4(5H)-ylidene)malononitrile
• CAS No.: 89434-49-1
• Molecular Formula: C11H8N2S
• Molecular Weight: 200.2596
• European Community (EC) Number: 668-085-2
• NSC Number: 108795
• DSSTox Substance ID: DTXSID80296323
• Wikidata: Q82036866
• ChEMBL ID: CHEMBL1893838

Synonyms:89434-49-1;MLS002704093;2-(6,7-Dihydrobenzo[b]thiophen-4(5H)-ylidene)malononitrile;NSC108795;CHEMBL1893838;DTXSID80296323;AKOS024337564;NSC-108795;SMR001570800;4,5,6,7-TETRAHYDROBENZO(B)THIOPHENE-4-YLIDENEMALONONITRILE

Chemical Property of 2-(6,7-Dihydrobenzo[b]thiophen-4(5H)-ylidene)malononitrile

Chemical Property:

• Vapor Pressure: 6.26E-06mmHg at 25°C
• Boiling Point: 378.5°C at 760 mmHg
• Flash Point: 182.7°C
• Density: 1.297g/cm³
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 200.04081944
• Heavy Atom Count: 14
• Complexity: 347

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C=CS2)C(=C(C#N)C#N)C1

Technology Process of 2-(6,7-Dihydrobenzo[b]thiophen-4(5H)-ylidene)malononitrile

There total 1 articles about 2-(6,7-Dihydrobenzo[b]thiophen-4(5H)-ylidene)malononitrile 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%

4-keto-4,5,6,7-tetrahydrothianaphthene (13414-95-4) + malononitrile (109-77-3) → 6,7-Dihydro-benzothiophen-4(5H)-yliden-propandinitril (89434-49-1)

Guidance literature:

With ammonium acetate; In acetic acid; benzene; for 15h; Heating;

DOI:10.1002/ardp.19843170214

Reference yield:

6,7-Dihydro-benzothiophen-4(5H)-yliden-propandinitril (89434-49-1) → N,N-Diethyl-6,7-dihydro-2',5'-dioxo-N-(phenylmethyl)-1'-spirothiophen-4(5H),3'-pyrrolidin>-propanaminiumchlorid (89434-62-8)

Guidance literature:

Multi-step reaction with 5 steps

1: 86 percent / aq. ethanol / 0.58 h

2: 91 percent / conc. HCl / acetic acid / 120 h / Heating

3: 70 percent / various solvent(s) / 4 h / Heating

4: 65 percent / 1.) 160 deg C, 1 h, 2.) 2 h. heating, vacuum

5: 91 percent / nitromethane / 7 h / 50 °C

With hydrogenchloride; In nitromethane; ethanol; acetic acid;

DOI:10.1002/ardp.19843170214

Reference yield:

6,7-Dihydro-benzothiophen-4(5H)-yliden-propandinitril (89434-49-1) → 4-<6,7-Dihydro-spirothiophen-4(5H),3'-pyrrolidin>-1'-yl>-1-(4-fluorphenyl)-1-butanon (89434-61-7)

Guidance literature:

Multi-step reaction with 5 steps

1: 86 percent / aq. ethanol / 0.58 h

2: 91 percent / conc. HCl / acetic acid / 120 h / Heating

3: 85 percent / conc. aq. NH₃ / 3 h / 160 °C

4: 86 percent / LiAlH₄ / tetrahydrofuran / 20 h / Heating

5: 56 percent / K₂CO₃, NaI / toluene / 46 h / Heating

With hydrogenchloride; ammonium hydroxide; lithium aluminium tetrahydride; potassium carbonate; sodium iodide; In tetrahydrofuran; ethanol; acetic acid; toluene;

DOI:10.1002/ardp.19843170214

upstream raw materials:

4-keto-4,5,6,7-tetrahydrothianaphthene

malononitrile

Downstream raw materials:

4-<6,7-Dihydro-spirothiophen-4(5H),3'-pyrrolidin>-1'-yl>-1-(4-fluorphenyl)-1-butanon

N,N-Diethyl-6,7-dihydro-2',5'-dioxo-N-(phenylmethyl)-1'-spirothiophen-4(5H),3'-pyrrolidin>-propanaminiumchlorid

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