1-Isobenzofurancarbonitrile, 6-fluoro-1,3-dihydro-3-oxo-

Base Information

Chemical Name:1-Isobenzofurancarbonitrile, 6-fluoro-1,3-dihydro-3-oxo-
CAS No.:105398-60-5
Molecular Formula:C₉H₄FNO₂
Molecular Weight:177.135
Hs Code.:
DSSTox Substance ID:DTXSID80543728
Mol file:105398-60-5.mol

Synonyms:105398-60-5;1-Isobenzofurancarbonitrile, 6-fluoro-1,3-dihydro-3-oxo-;6-fluoro-3-oxo-1H-2-benzofuran-1-carbonitrile;DTXSID80543728;6-Fluoro-3-oxo-1,3-dihydro-2-benzofuran-1-carbonitrile

Suppliers and Price of 1-Isobenzofurancarbonitrile, 6-fluoro-1,3-dihydro-3-oxo-

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

AccelPharmtech
6-fluoro-1,3-dihydro-3-oxo-1-Isobenzofurancarbonitrile 97.00%
25G
$ 7320.00

AccelPharmtech
6-fluoro-1,3-dihydro-3-oxo-1-Isobenzofurancarbonitrile 97.00%
5G
$ 3900.00

AccelPharmtech
6-fluoro-1,3-dihydro-3-oxo-1-Isobenzofurancarbonitrile 97.00%
1G
$ 2280.00

Total 0 raw suppliers

Chemical Property of 1-Isobenzofurancarbonitrile, 6-fluoro-1,3-dihydro-3-oxo-

Chemical Property:

Melting Point:136-137 °C
Boiling Point:394.3±42.0 °C(Predicted)
PSA：50.09000
Density:1.44±0.1 g/cm3(Predicted)
LogP:1.56078
XLogP3:1.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:0
Exact Mass:177.02260653
Heavy Atom Count:13
Complexity:283

Purity/Quality:: 6-fluoro-1,3-dihydro-3-oxo-1-Isobenzofurancarbonitrile 97.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC2=C(C=C1F)C(OC2=O)C#N

Technology Process of 1-Isobenzofurancarbonitrile, 6-fluoro-1,3-dihydro-3-oxo-

There total 11 articles about 1-Isobenzofurancarbonitrile, 6-fluoro-1,3-dihydro-3-oxo- 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: 75.0%

: 7677-24-9
trimethylsilyl cyanide

: 1503785-54-3
N,N-diethyl-4-fluoro-2-formylbenzamide

: 105398-60-5
5-fluoro-3-oxo-1,3-dihydroisobenzofuran-1-carbonitrile

Guidance literature:: N,N-diethyl-4-fluoro-2-formylbenzamide; With potassium cyanide; 18-crown-6 ether; In dichloromethane; at 0 - 5 ℃; for 0.166667h;

trimethylsilyl cyanide; In dichloromethane; for 0.5h;

With acetic acid; at 20 ℃; for 12h;

Reference yield: 75.0%

: potassium cyanide

: 7677-24-9
trimethylsilyl cyanide

: 1503785-54-3
N,N-diethyl-4-fluoro-2-formylbenzamide

: 105398-60-5
5-fluoro-3-oxo-1,3-dihydroisobenzofuran-1-carbonitrile

Guidance literature:: potassium cyanide; N,N-diethyl-4-fluoro-2-formylbenzamide; With 18-crown-6 ether; In dichloromethane; at 0 - 5 ℃; for 0.166667h;

trimethylsilyl cyanide; In dichloromethane; at 0 - 5 ℃; for 0.5h;

Reference yield:

: 1006-41-3
2-bromo-4-fluorobenzoic acid

: 105398-60-5
5-fluoro-3-oxo-1,3-dihydroisobenzofuran-1-carbonitrile

Guidance literature:: Multi-step reaction with 4 steps

1.1: N,N-dimethyl-formamide / 5 h / 20 °C / Inert atmosphere

2.1: dichloromethane / 3 h / 20 °C / Inert atmosphere; Cooling with ice

3.1: n-butyllithium / tetrahydrofuran / 0.25 h / -78 °C / Inert atmosphere

3.2: 2.5 h / -78 - 20 °C / Inert atmosphere

4.1: 18-crown-6 ether; potassium cyanide / dichloromethane / 0.17 h / 0 - 5 °C / Inert atmosphere

4.2: 0.5 h / Inert atmosphere

With potassium cyanide; n-butyllithium; 18-crown-6 ether; N,N-dimethyl-formamide; In tetrahydrofuran; dichloromethane;
DOI:10.3390/molecules23082030