4-Phenylisothiazole

Base Information

• Chemical Name: 4-Phenylisothiazole
• CAS No.: 936-46-9
• Molecular Formula: C9H7NS
• Molecular Weight: 161.227
• Hs Code.: 2934999090
• NSC Number: 111912
• DSSTox Substance ID: DTXSID40239478
• Nikkaji Number: J139.731A
• Wikidata: Q83121836
• ChEMBL ID: CHEMBL4850569
• Mol file: 936-46-9.mol

Synonyms:4-Phenylisothiazole;Isothiazole, 4-phenyl-;936-46-9;4-phenyl-1,2-thiazole;4-phenyl-isothiazole;NSC111912;SCHEMBL7053543;CHEMBL4850569;DTXSID40239478;AKOS006370998;NSC 111912;NSC-111912;EN300-7690888

Chemical Property of 4-Phenylisothiazole

Chemical Property:

• Boiling Point: 201.3°Cat760mmHg
• Flash Point: 71.6°C
• PSA: 41.13000
• Density: 1.173g/cm³
• LogP: 2.81010
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 161.02992040
• Heavy Atom Count: 11
• Complexity: 121

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CSN=C2

Technology Process of 4-Phenylisothiazole

There total 13 articles about 4-Phenylisothiazole 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%

isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → 4-Phenyl-isothiazole (936-46-9)

Guidance literature:

With ammonium iodide; potassium ethyl xanthogenate; In water; dimethyl sulfoxide; at 130 ℃; for 24h; Reagent/catalyst; Solvent; Schlenk technique;

DOI:10.1039/d0cc01100b

Reference yield: 76.0%

methyl(2-phenylprop-1-en-1-yl)sulfane (83662-09-3) → 4-Phenyl-isothiazole (936-46-9)

Guidance literature:

With ammonium iodide; potassium ethyl xanthogenate; In water; dimethyl sulfoxide; at 130 ℃; for 24h;

DOI:10.1039/d0cc01100b

Reference yield: 54.0%

3-chloro-2-phenylpropenal (53913-71-6) → 4-Phenyl-isothiazole (936-46-9)

Guidance literature:

With ammonium thiocyanate; In N,N-dimethyl-formamide; at 70 ℃; for 16h;

DOI:10.1016/j.bmc.2005.08.053

upstream raw materials:

5-phenylthiazole

3-chloro-2-phenylpropenal

phenylacetic acid

α-phenyl-β-dimethylaminoacrylaldehyde

Downstream raw materials:

1-(4-isothiazol-4-yl-phenyl)-ethanone

4-(4-bromophenyl)isothiazole

4-(2-nitro-phenyl)-isothiazole

4-(4-nitro-phenyl)-isothiazole