3-(3,5-Difluorophenyl)-3-oxopropanenitrile

Base Information

Chemical Name:3-(3,5-Difluorophenyl)-3-oxopropanenitrile
CAS No.:842140-51-6
Molecular Formula:C9H5 F2 N O
Molecular Weight:181.14
Hs Code.:2926909090
European Community (EC) Number:840-920-7
DSSTox Substance ID:DTXSID30374241
Nikkaji Number:J3.117.213F
Wikidata:Q82162757
Mol file:842140-51-6.mol

Synonyms:842140-51-6;3,5-Difluorobenzoylacetonitrile;3-(3,5-difluorophenyl)-3-oxopropanenitrile;3,5-difluoro-b-oxo-benzenepropanenitrile;3-(3,5-difluoro-phenyl)-3-oxo-propionitrile;MFCD02260784;SCHEMBL1989864;YSCK0781;3,5-difluorobenzoyl-acetonitrile;AMY2045;DTXSID30374241;YNNWBLSXFFMWQX-UHFFFAOYSA-N;AKOS000170787;PS-8535;DIPHENYLPHOSPHONOACETICACIDETHYLESTER;3,5-difluoro-beta-oxo-benzenepropanenitrile;CS-0108757;FT-0604195;EN300-67069;C78498;Z317041998

Suppliers and Price of 3-(3,5-Difluorophenyl)-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
3,5-Difluorobenzoylacetonitrile
500mg
$ 450.00

TRC
3,5-Difluorobenzoylacetonitrile
1g
$ 800.00

SynQuest Laboratories
3,5-Difluorobenzoylacetonitrile
250 mg
$ 84.00

Rieke Metals
3,5-DIFLUOROBENZOYLACETONITRILE
1g
$ 809.00

Rieke Metals
3,5-DIFLUOROBENZOYLACETONITRILE
5g
$ 1943.00

Rieke Metals
3,5-Difluorobenzoylacetonitrile 97%
5g
$ 744.00

Rieke Metals
3,5-Difluorobenzoylacetonitrile 97%
2g
$ 366.00

Rieke Metals
3,5-Difluorobenzoylacetonitrile 97%
1g
$ 239.00

Matrix Scientific
3,5-Difluorobenzoylacetonitrile
2g
$ 182.00

Matrix Scientific
3,5-Difluorobenzoylacetonitrile
1g
$ 126.00

Total 14 raw suppliers

Chemical Property of 3-(3,5-Difluorophenyl)-3-oxopropanenitrile

Chemical Property:

Vapor Pressure:0.000917mmHg at 25°C
Melting Point:102-105°C
Refractive Index:1.497
Boiling Point:303.7°C at 760 mmHg
Flash Point:137.5°C
PSA：40.86000
Density:1.3g/cm³
LogP:2.06118
XLogP3:1.7
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:181.03392011
Heavy Atom Count:13
Complexity:235

Purity/Quality:

97% ^*data from raw suppliers

3,5-Difluorobenzoylacetonitrile ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:
Statements: 36/37/38
Safety Statements: 26-36/37/39

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=C(C=C(C=C1F)F)C(=O)CC#N
Uses 3,5-Difluorobenzoylacetonitrile is used in preparation of novel thienopyrimidones as TRPA1 inhibitors.

Technology Process of 3-(3,5-Difluorophenyl)-3-oxopropanenitrile

There total 6 articles about 3-(3,5-Difluorophenyl)-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: 60.0%

: 18293-53-3
2-trimethylsilylacetonitrile

: 2265-91-0
1,3-difluoro-5-iodobenzene

: 13939-06-5,199620-15-0
molybdenum hexacarbonyl

: 842140-51-6
3-(3,5-difluorophenyl)-3-oxopropanenitrile

Guidance literature:: With copper (II)-fluoride; bis-triphenylphosphine-palladium(II) chloride; In acetonitrile; at 80 ℃; for 16h;
DOI:10.1055/s-0032-1316760

Reference yield:

: 350-19-6
ethyl 3,5-difluorobenzoate

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

: 842140-51-6
3-(3,5-difluorophenyl)-3-oxopropanenitrile

Guidance literature:: ethyl 3,5-difluorobenzoate; acetonitrile; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexanes; at -40 - 20 ℃; for 2h;

With water; ammonium chloride; In tetrahydrofuran; hexanes;