Methyl 2-chloro-5-isothiocyanatobenzoate

Base Information

• Chemical Name: Methyl 2-chloro-5-isothiocyanatobenzoate
• CAS No.: 91151-68-7
• Molecular Formula: C9H6ClNO2S
• Molecular Weight: 227.671
• DSSTox Substance ID: DTXSID20604145
• Mol file: 91151-68-7.mol

Synonyms:91151-68-7;Methyl 2-chloro-5-isothiocyanatobenzoate;3-Methoxycarbonyl-4-chlorophenylisothiocyanate;SCHEMBL10915365;DTXSID20604145;AKOS037653020;FS-6544

Chemical Property of Methyl 2-chloro-5-isothiocyanatobenzoate

Chemical Property:

• PSA: 70.75000
• LogP: 2.86090
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 226.9807773
• Heavy Atom Count: 14
• Complexity: 266

Purity/Quality:

3-METHOXYCARBONYL-4-CHLOROPHENYLISOTHIOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=CC(=C1)N=C=S)Cl

Technology Process of Methyl 2-chloro-5-isothiocyanatobenzoate

There total 1 articles about Methyl 2-chloro-5-isothiocyanatobenzoate 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: 72.0%

methyl 2-chloro-5-aminobenzoate (42122-75-8) + 1,1'-Thiocarbonyldiimidazole (6160-65-2) → methyl 2-chloro-5-isothiocyanatobenzoate (91151-68-7)

Guidance literature:

In dichloromethane; at 20 ℃; for 2h;

Reference yield: 71.0%

methyl 2-chloro-5-isothiocyanatobenzoate (91151-68-7) → 3-(4-Chloro-3-methoxycarbonylphenyl)-1,5-tetramethylene-2-thiohydantoin (91624-00-9)

Guidance literature:

In benzene;

Reference yield: 64.0%

1-ethoxycarbonylhexahydropyridazine (5740-50-1) + hydrous Na2 SO4 + methyl 2-chloro-5-isothiocyanatobenzoate (91151-68-7) → 1,2-tetramethylene-4-(4-chloro-3-methoxycarbonylphenyl)thiourazol (91150-92-4)

Guidance literature:

In 5,5-dimethyl-1,3-cyclohexadiene; hexane; toluene;

upstream raw materials:

methyl 2-chloro-5-aminobenzoate

1,1'-Thiocarbonyldiimidazole

Downstream raw materials:

3-(4-Chloro-3-methoxycarbonylphenyl)-1,5-tetramethylene-2-thiohydantoin

1,2-tetramethylene-4-(4-chloro-3-methoxycarbonylphenyl)thiourazol

Refernces