4-Isopropoxybenzoylacetonitrile

Base Information

Chemical Name:4-Isopropoxybenzoylacetonitrile
CAS No.:884504-22-7
Molecular Formula:C12H13NO2
Molecular Weight:203.241
Hs Code.:2926909090
DSSTox Substance ID:DTXSID70606558
Nikkaji Number:J3.093.049E
Wikidata:Q82505360
Mol file:884504-22-7.mol

Synonyms:4-Isopropoxybenzoylacetonitrile;884504-22-7;3-oxo-3-(4-propan-2-yloxyphenyl)propanenitrile;3-oxo-3-[4-(propan-2-yloxy)phenyl]propanenitrile;MFCD02260796;3-(4-ISOPROPOXYPHENYL)-3-OXOPROPANENITRILE;3-Oxo-3-[4-(Propan-2-Yl-Oxy)Phenyl]Propanenitrile;p-isopropoxybenzoylacetonitrile;SCHEMBL1856596;DTXSID70606558;SMJDHQGDATWMDR-UHFFFAOYSA-N;STL253535;AKOS002392834;DB-367863;CS-0359551;3-(4-Isopropoxy-phenyl)-3-oxo-propionitrile;A934799;3-Oxo-3-{4-[(propan-2-yl)oxy]phenyl}propanenitrile

Suppliers and Price of 4-Isopropoxybenzoylacetonitrile

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

TRC
3-Oxo-3-[4-(propan-2-yl-oxy)phenyl]propanenitrile
50mg
$ 65.00

Rieke Metals
4-Isopropoxybenzoylacetonitrile 97%
5g
$ 744.00

Rieke Metals
4-Isopropoxybenzoylacetonitrile 97%
2g
$ 366.00

Rieke Metals
4-Isopropoxybenzoylacetonitrile 97%
1g
$ 239.00

Oakwood
4-Isopropoxybenzoylacetonitrile 97%
25g
$ 1800.00

Matrix Scientific
4-Isopropoxybenzoylacetonitrile
2g
$ 182.00

Matrix Scientific
4-Isopropoxybenzoylacetonitrile
1g
$ 126.00

Matrix Scientific
4-Isopropoxybenzoylacetonitrile
5g
$ 348.00

Labseeker
(4-ISOPROPYLBENZOYL)ACETONITRILE 95
5g
$ 1283.00

Crysdot
4-Isopropoxybenzoylacetonitrile 95+%
5g
$ 345.00

Total 5 raw suppliers

Chemical Property of 4-Isopropoxybenzoylacetonitrile

Chemical Property:

Vapor Pressure:7.65E-06mmHg at 25°C
Boiling Point:375.7°C at 760 mmHg
Flash Point:164.3°C
PSA：50.09000
Density:1.079g/cm³
LogP:2.57018
XLogP3:1.7
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:203.094628657
Heavy Atom Count:15
Complexity:256

Purity/Quality:

99% ^*data from raw suppliers

3-Oxo-3-[4-(propan-2-yl-oxy)phenyl]propanenitrile ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)OC1=CC=C(C=C1)C(=O)CC#N

Technology Process of 4-Isopropoxybenzoylacetonitrile

There total 4 articles about 4-Isopropoxybenzoylacetonitrile 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: 92.4%

: 122488-52-2
ethyl 4-isopropoxybenzoate

: 75-05-8,26809-02-9
acetonitrile

: 884504-22-7
3-(4-isopropoxyphenyl)-3-oxopropanenitrile

Guidance literature:: With potassium tert-butylate; In tetrahydrofuran; at 20 ℃; for 2h; Solvent; Reagent/catalyst;
DOI:10.1016/j.ejmech.2018.09.069

Reference yield: 80.5%

: 35826-59-6
methyl 4-isopropoxybenzoate

: 75-05-8,26809-02-9
acetonitrile

: 884504-22-7
3-(4-isopropoxyphenyl)-3-oxopropanenitrile

Guidance literature:: methyl 4-isopropoxybenzoate; With sodium hydride; In toluene; at 0 - 80 ℃; for 0.166667h;

acetonitrile; In toluene; at 85 ℃;

Reference yield:

: 99-76-3,156291-94-0
methyl 4-hydroxylbenzoate

: 884504-22-7
3-(4-isopropoxyphenyl)-3-oxopropanenitrile

Guidance literature:: Multi-step reaction with 2 steps

1.1: potassium carbonate / acetone / 72 h / Inert atmosphere; Reflux

2.1: sodium hydride / toluene; mineral oil / 0 - 80 °C / Inert atmosphere

2.2: 18 h / 80 °C / Inert atmosphere

With sodium hydride; potassium carbonate; In acetone; toluene; mineral oil;
DOI:10.1016/j.tetlet.2012.05.044