4-Isothiazolecarbonitrile, 5-methyl-3-phenyl-

Base Information

Chemical Name:4-Isothiazolecarbonitrile, 5-methyl-3-phenyl-
CAS No.:13950-63-5
Molecular Formula:C11H8N2S
Molecular Weight:200.26000
Hs Code.:2934999090
DSSTox Substance ID:DTXSID20345940
Nikkaji Number:J99.620C
Wikidata:Q82118746
Mol file:13950-63-5.mol

Synonyms:13950-63-5;4-Isothiazolecarbonitrile, 5-methyl-3-phenyl-;5-Methyl-3-phenylisothiazole-4-carbonitrile;5-methyl-3-phenyl-1,2-thiazole-4-carbonitrile;SCHEMBL11948735;DTXSID20345940;5-Methyl-3-phenyl-4-isothiazolecarbonitrile #

Suppliers and Price of 4-Isothiazolecarbonitrile, 5-methyl-3-phenyl-

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 3 raw suppliers

Chemical Property of 4-Isothiazolecarbonitrile, 5-methyl-3-phenyl-

Chemical Property:

PSA：64.92000
LogP:2.99018
XLogP3:2.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:200.04081944
Heavy Atom Count:14
Complexity:239

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

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C(C(=NS1)C2=CC=CC=C2)C#N

Technology Process of 4-Isothiazolecarbonitrile, 5-methyl-3-phenyl-

There total 11 articles about 4-Isothiazolecarbonitrile, 5-methyl-3-phenyl- 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: 84.0%

: 2-[1-Amino-1-phenyl-meth-(Z)-ylidene]-3-thioxo-butyronitrile

: 13950-63-5
5-methyl-3-phenyl-4-isothiazolecarbonitrile

Guidance literature:: With chromium(VI) oxide on silica; In dichloromethane; for 0.0166667h; microwave irradiation;

Reference yield:

: 910056-69-8
2-acetyl-3-amino-3-phenylacrylonitrile

: 13950-63-5
5-methyl-3-phenyl-4-isothiazolecarbonitrile

Guidance literature:: Multi-step reaction with 2 steps

1: 55 percent / Lawesson's reagent / benzene / Heating

2: 73 percent / aq. H₂O₂ / diethyl ether / 48 h / 20 °C

With Lawessons reagent; dihydrogen peroxide; In diethyl ether; benzene;
DOI:10.1081/SCC-200025636

Reference yield:

: 14208-52-7
5-amino-3-phenylisothiazole

: 13950-63-5
5-methyl-3-phenyl-4-isothiazolecarbonitrile

Guidance literature:: Multi-step reaction with 4 steps

1: Br₂ / acetic acid; benzene

2: (i) aq. NaNO₂, H₂SO₄, H₃PO₄, (ii) aq. H₃PO₂, Cu₂O

3: 4-methyl-pyridine / 15 h / Heating

4: (i) nBuLi, THF, Et₂O, (ii) /BRN= 969135/

With picoline; bromine; In acetic acid; benzene;