5,7-Dichloro-1,3-benzoxazole-2-thiol

Base Information

• Chemical Name: 5,7-Dichloro-1,3-benzoxazole-2-thiol
• CAS No.: 98279-11-9
• Molecular Formula: C₇H₃Cl₂NOS
• Molecular Weight: 220.079
• DSSTox Substance ID: DTXSID901291980
• ChEMBL ID: CHEMBL1797579
• Mol file: 98279-11-9.mol

Synonyms:98279-11-9;5,7-dichloro-1,3-benzoxazole-2-thiol;5,7-Dichlorobenzoxazole-2(3H)-thione;5,7-dichloro-3H-1,3-benzoxazole-2-thione;MFCD02615317;2(3H)-Benzoxazolethione, 5,7-dichloro-;SCHEMBL6010774;CHEMBL1797579;DTXSID901291980;2-mercapto-5,7-dichlorobenzoxazole;AC7477;STK663433;Benzoxazole-2-thiol, 5,7-dichloro-;AKOS001739266;5,7-Dichloro-2(3H)-benzoxazolethione;CCG-256369;SY130037;EN300-79133;5,7-dichloro-1,3-benzoxazol-2-ylhydrosulfide;5,7-Dichloro-1,3-benzoxazol-2-yl hydrosulfide;5,7-Dichloro-1,3-benzoxazol-2-yl hydrosulfide #;A916399;AG-205/41280715;SR-01000531058;SR-01000531058-1;5,7-dichloro-2,3-dihydro-1,3-benzoxazole-2-thione

Chemical Property of 5,7-Dichloro-1,3-benzoxazole-2-thiol

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 218.9312403
• Heavy Atom Count: 12
• Complexity: 214

Purity/Quality:

97% ^*data from raw suppliers

5,7-dichloro-1,3-benzoxazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=C(C=C(C2=C1NC(=S)O2)Cl)Cl

Technology Process of 5,7-Dichloro-1,3-benzoxazole-2-thiol

There total 5 articles about 5,7-Dichloro-1,3-benzoxazole-2-thiol 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: 95.0%

carbon disulfide (75-15-0,12122-00-8) + 2,4-dichloro-6-aminophenol (527-62-8) → 5,7-dichloro-2-mercaptobenzoxazole (98279-11-9)

Guidance literature:

With potassium hydroxide; In methanol; at 20 ℃; for 6h; Reflux;

DOI:10.1007/s00044-013-0565-9

Reference yield:

2,4-dichloro-6-nitrophenol (609-89-2) → 5,7-dichloro-2-mercaptobenzoxazole (98279-11-9)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pt-C / ethyl acetate

2: KOH / ethanol / Heating

With potassium hydroxide; hydrogen; platinum on activated charcoal; In ethanol; ethyl acetate;

DOI:10.1016/j.bmc.2007.02.054

Reference yield:

2,4-dichloro-6-aminophenol (527-62-8) + potassium ethyl xanthogenate (140-89-6) → 5,7-dichloro-3H-benzoxazole-2-thione (98279-11-9)

Guidance literature:

upstream raw materials:

2,4-dichloro-6-aminophenol

potassium ethyl xanthogenate

carbon disulfide

2,4-dichloro-6-nitrophenol

Downstream raw materials:

5,7-dichloro-2-[(2E)-2-{[3-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methylidene} hydrazinyl]-1,3-benzoxazole

5,7-dichloro-2-[(2E)-2-({3-[4-(methylsulfanyl)phenyl]-1H-pyrazol-4-yl}methylidene) hydrazinyl]-1,3-benzoxazole

2-[(2E)-2-{[3-(biphenyl-4-yl)-1H-pyrazol-4-yl]methylidene}hydrazinyl]-5,7-dichloro-1,3-benzoxazole