3-(4-Hydroxyphenyl)-3-oxopropanenitrile

Base Information

Chemical Name:3-(4-Hydroxyphenyl)-3-oxopropanenitrile
CAS No.:70591-87-6
Molecular Formula:C9H7NO2
Molecular Weight:161.16
Hs Code.:2926909090
DSSTox Substance ID:DTXSID00500934
Wikidata:Q82352979
Mol file:70591-87-6.mol

Synonyms:70591-87-6;4-Hydroxybenzoylacetonitrile;3-(4-Hydroxyphenyl)-3-oxopropanenitrile;3-(4-HYDROXY-PHENYL)-3-OXO-PROPIONITRILE;SCHEMBL11770219;DTXSID00500934;VCA59187;MFCD07786224;4-Hydroxy-b-oxo-benzenepropanenitrile;AKOS026675530;PS-5872;CS-0313434

Suppliers and Price of 3-(4-Hydroxyphenyl)-3-oxopropanenitrile

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
4-Hydroxybenzoylacetonitrile
100mg
$ 200.00

SynQuest Laboratories
4-Hydroxybenzoylacetonitrile
250 mg
$ 144.00

SynQuest Laboratories
4-Hydroxybenzoylacetonitrile
1 g
$ 432.00

Labseeker
3-(4-Hydroxy-phenyl)-3-oxo-propionitrile 95
5g
$ 1333.00

Crysdot
3-(4-Hydroxyphenyl)-3-oxopropanenitrile 97%
1g
$ 677.00

Apolloscientific
4-Hydroxybenzoylacetonitrile
1g
$ 392.00

Apolloscientific
4-Hydroxybenzoylacetonitrile
250mg
$ 131.00

American Custom Chemicals Corporation
3-(4-HYDROXY-PHENYL)-3-OXO-PROPIONITRILE 95.00%
250MG
$ 708.48

American Custom Chemicals Corporation
3-(4-HYDROXY-PHENYL)-3-OXO-PROPIONITRILE 95.00%
1G
$ 970.43

Acrotein
4-Hydroxy-b-oxo-benzenepropanenitrile 97%
1g
$ 742.50

Total 6 raw suppliers

Chemical Property of 3-(4-Hydroxyphenyl)-3-oxopropanenitrile

Chemical Property:

Melting Point:182-183 °C
Boiling Point:410.4±25.0 °C(Predicted)
PKA:7.58±0.15(Predicted)
PSA：61.09000
Density:1.246±0.06 g/cm3(Predicted)
LogP:1.48858
XLogP3:0.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:161.047678466
Heavy Atom Count:12
Complexity:208

Purity/Quality:

99% ^*data from raw suppliers

4-Hydroxybenzoylacetonitrile ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC(=CC=C1C(=O)CC#N)O

Technology Process of 3-(4-Hydroxyphenyl)-3-oxopropanenitrile

There total 5 articles about 3-(4-Hydroxyphenyl)-3-oxopropanenitrile 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: 41.0%

: 4640-66-8
p-chlorobenzoylacetonitrile

: 70591-87-6
3-(4-hydroxyphenyl)-3-oxopropanenitrile

Guidance literature:: With tris(6,6'-diamino-2,2'-bipyridine); 4,4-diphenyl-1,3,5,7,8-pentamethyl-2,6-diethyl-4-bora-3a,4a-diaza-s-indacene; Br₂Ni*3H₂O; water; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; acetonitrile; at 20 ℃; for 24h; Glovebox; Irradiation; Inert atmosphere;
DOI:10.1002/anie.201710698

Reference yield:

: 773837-37-9
sodium cyanide

: 2491-38-5
2-bromo-1-(4'-hydroxyphenyl)-1-ethanone

: 70591-87-6
3-(4-hydroxyphenyl)-3-oxopropanenitrile

Guidance literature:: sodium cyanide; 2-bromo-1-(4'-hydroxyphenyl)-1-ethanone; In ethanol; water; for 16h;

With hydrogenchloride; In ethanol; water;
DOI:10.1016/j.tetlet.2018.11.060

Reference yield:

: 99-93-4
4-Hydroxyacetophenone

: 70591-87-6
3-(4-hydroxyphenyl)-3-oxopropanenitrile

Guidance literature:: Multi-step reaction with 2 steps

1: copper(ll) bromide / ethyl acetate / Reflux; Sonication

2: water; ethanol / 16 h

With copper(ll) bromide; In ethanol; water; ethyl acetate;
DOI:10.1016/j.tetlet.2018.11.060