3-Isopropoxyphenyl isothiocyanate

Base Information

• Chemical Name: 3-Isopropoxyphenyl isothiocyanate
• CAS No.: 3528-90-3
• Molecular Formula: C₁₀H₁₁NOS
• Molecular Weight: 193.269
• DSSTox Substance ID: DTXSID801321203
• Mol file: 3528-90-3.mol

Synonyms:3528-90-3;SCHEMBL5796149;3-isopropoxyphenyl isothiocyanate;SHEUTMKVKORWJF-UHFFFAOYSA-N;DTXSID801321203;1-isothiocyanato-3-propan-2-yloxybenzene

Chemical Property of 3-Isopropoxyphenyl isothiocyanate

Chemical Property:

• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.05613515
• Heavy Atom Count: 13
• Complexity: 199

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)OC1=CC=CC(=C1)N=C=S

Technology Process of 3-Isopropoxyphenyl isothiocyanate

There total 1 articles about 3-Isopropoxyphenyl isothiocyanate 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: 8.0%

thiophosgene (463-71-8) + 3-isopropoxyaniline (41406-00-2) → 3-isopropoxy-phenyl isothiocyanate (3528-90-3)

Guidance literature:

With calcium carbonate; In dichloromethane; water; at 20 ℃; for 1h;

Reference yield: 72.1%

3-isopropoxy-phenyl isothiocyanate (3528-90-3) + anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 3-(3-isopropoxy-phenyl)-2-thioxo-2,3-dihydro-1H-quinazolin-4-one (180423-48-7)

Guidance literature:

With acetic acid; for 16h; Heating;

DOI:10.1021/jm970373j

Reference yield:

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-hydrazino-2-oxoacetamide (892491-46-2) + 3-isopropoxy-phenyl isothiocyanate (3528-90-3) → N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[(3-isopropoxyphenyl)amino]-1,3,4-oxadiazole-2-carboxamide

Guidance literature:

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-hydrazino-2-oxoacetamide; 3-isopropoxy-phenyl isothiocyanate; In N,N-dimethyl-formamide; at 85 ℃; for 1h;

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 100 ℃; for 1h;

upstream raw materials:

thiophosgene

3-isopropoxyaniline

Downstream raw materials:

4-methyl-piperazine-1-carbothioic acid-(3-isopropoxy-anilide)

3-(3-isopropoxy-phenyl)-2-thioxo-2,3-dihydro-1H-quinazolin-4-one

2-amino-3-(3-isopropoxy-phenyl)-3H-quinazolin-4-one

2-hydrazino-3-(3-isopropoxy-phenyl)-3H-quinazolin-4-one