5-Bromobenzo[D]oxazole-2-thiol

Base Information

• Chemical Name: 5-Bromobenzo[D]oxazole-2-thiol
• CAS No.: 439607-87-1
• Molecular Formula: C₇H₄BrNOS
• Molecular Weight: 230.085
• Hs Code.: 2934999090
• European Community (EC) Number: 623-812-2
• DSSTox Substance ID: DTXSID50442794
• Wikidata: Q72451825
• Mol file: 439607-87-1.mol

Synonyms:5-BROMOBENZO[D]OXAZOLE-2-THIOL;439607-87-1;5-Bromobenzoxazole-2-thiol;5-Bromobenzo[d]oxazole-2(3H)-thione;5-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-1,3-benzoxazole-2-thiol;5-Bromo-2(3H)-benzoxazolethione;5-Bromobenzoxazole-2(3H)-thione;5-Bromo-2-mercaptobenzoxazole;SCHEMBL1822085;DTXSID50442794;YFFBNUPHVZYFQL-UHFFFAOYSA-N;5-Bromo-2-mercaptobenzo[d]oxazole;5-Bromobenzoxazole-2-thiol, 97%;MFCD08447020;MFCD22556198;AKOS011655122;AKOS016371337;EK-0718;5-Bromo-1,3-benzoxazole-2(3H)-thione;SY113276;CS-0041844;EN300-300092

Chemical Property of 5-Bromobenzo[D]oxazole-2-thiol

Chemical Property:

• Melting Point: 280-284 °C
• Boiling Point: 297.8±42.0 °C(Predicted)
• PKA: 10.45±0.20(Predicted)
• PSA: 64.83000
• Density: 1.92
• LogP: 2.87900
• Storage Temp.: 2-8°C
• Sensitive.: Moisture & Light Sensitive
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 228.91970
• Heavy Atom Count: 11
• Complexity: 187

Purity/Quality:

99%, ^*data from raw suppliers

5-Bromobenzo[d]oxazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)NC(=S)O2

Technology Process of 5-Bromobenzo[D]oxazole-2-thiol

There total 4 articles about 5-Bromobenzo[D]oxazole-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: 90.0%

2-amino-4-bromo-phenol (40925-68-6) + potassium ethyl xanthogenate (140-89-6) → 5-bromo-3H-benzooxazole-2-thione (439607-87-1)

Guidance literature:

In ethanol; for 4h; Heating / reflux;

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + 2-amino-4-bromo-phenol (40925-68-6) → 5-bromo-3H-benzooxazole-2-thione (439607-87-1)

Guidance literature:

With potassium hydroxide; In methanol; water;

Reference yield:

4-bromo-2-nitrophenol (7693-52-9) → 5-bromo-3H-benzooxazole-2-thione (439607-87-1)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium hydroxide; sodium dithionite / water / 0.5 h / 20 °C

2: ethanol / 4 h / Heating / reflux

With potassium hydroxide; sodium dithionite; In ethanol; water;

upstream raw materials:

carbon disulfide

2-amino-4-bromo-phenol

potassium ethyl xanthogenate

4-bromo-2-nitrophenol

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