3-(3-Bromo-4-chlorophenyl)-3-oxopropanenitrile

Base Information

Chemical Name:3-(3-Bromo-4-chlorophenyl)-3-oxopropanenitrile
CAS No.:938163-32-7
Molecular Formula:C9H5BrClNO
Molecular Weight:258.5
Hs Code.:
European Community (EC) Number:899-489-9
ChEMBL ID:CHEMBL388546
Mol file:938163-32-7.mol

Synonyms:3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile;beta-ketonitrile 5c;938163-32-7;CHEMBL388546;BDBM16186;3-(3-bromo-4-chloro-phenyl)-3-oxo-propanenitrile;3-BROMO-4-CHLORO-B-OXO-BENZENEPROPANENITRILE;Benzenepropanenitrile, 4-chloro-3-bromo-.beta.-oxo-

Suppliers and Price of 3-(3-Bromo-4-chlorophenyl)-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

Total 2 raw suppliers

Chemical Property of 3-(3-Bromo-4-chlorophenyl)-3-oxopropanenitrile

Chemical Property:

PSA：40.86000
LogP:3.19888
XLogP3:2.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:256.92430
Heavy Atom Count:13
Complexity:247

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

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

Technology Process of 3-(3-Bromo-4-chlorophenyl)-3-oxopropanenitrile

There total 2 articles about 3-(3-Bromo-4-chlorophenyl)-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:

: 21900-34-5
3-bromo-4-chlorobenzoyl chloride

: 372-09-8
cyanoacetic acid

: 938163-32-7
C₉H₅BrClNO

Guidance literature:: cyanoacetic acid; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.25h;

3-bromo-4-chlorobenzoyl chloride; In tetrahydrofuran; at -78 - 20 ℃; for 2h; Further stages.;
DOI:10.1021/jm0613121

Reference yield:

: 42860-10-6
3-bromo-4-chlorobenzoic acid

: 938163-32-7
C₉H₅BrClNO

Guidance literature:: Multi-step reaction with 2 steps

1.1: SOCl₂ / Heating

2.1: n-BuLi / tetrahydrofuran / 0.25 h / -78 °C

2.2: tetrahydrofuran / 2 h / -78 - 20 °C

With n-butyllithium; thionyl chloride; In tetrahydrofuran;
DOI:10.1021/jm0613121

Reference yield:

: 938163-32-7
C₉H₅BrClNO

: C₁₀H₇BrClN₃O

Guidance literature:: Multi-step reaction with 3 steps

1: 78 percent / conc. H₂SO₄ / 20 °C

2: 80 percent / CuBr₂ / ethyl acetate / Heating

3: 5 percent / conc. H₂SO₄ / 2 h / 150 °C

With sulfuric acid; copper(ll) bromide; sulfuric acid; In ethyl acetate;
DOI:10.1021/jm0613121