5-Fluorobenzo[d]oxazole-2-thiol

Base Information

• Chemical Name: 5-Fluorobenzo[d]oxazole-2-thiol
• CAS No.: 13451-78-0
• Molecular Formula: C7H4 F N O S
• Molecular Weight: 169.179
• Hs Code.: 29349990
• European Community (EC) Number: 622-854-9
• DSSTox Substance ID: DTXSID70444957
• Wikidata: Q82263248
• Mol file: 13451-78-0.mol

Synonyms:5-Fluorobenzo[d]oxazole-2-thiol;13451-78-0;5-FLUOROBENZOXAZOLE-2-THIOL;2-mercapto-5-fluorobenzoxazole;5-Fluoro-3H-1,3-benzoxazole-2-thione;5-Fluoro-2-mercaptobenzoxazole;SCHEMBL780268;DTXSID70444957;UVHVJSJZCPFGET-UHFFFAOYSA-N;5-fluoro-1,3-benzoxazole-2-thiol;5-Fluorobenzoxazole-2-thiol, 97%;MFCD08447021;AKOS011654953;AKOS016367918;5-fluorobenzo[d]oxazole-2(3H)-thione;CS-W005135;DS-5180;5-Fluoro-1,3-benzoxazole-2(3H)-thione;(1-Amino-cyclohexyl)-aceticacidmethylester;EN300-219752;F30137;5-fluoro-2,3-dihydro-1,3-benzoxazole-2-thione;A887893;J-006547

Chemical Property of 5-Fluorobenzo[d]oxazole-2-thiol

Chemical Property:

• Melting Point: 238-240℃
• Boiling Point: 238.8±42.0 °C(Predicted)
• PKA: 10.10±0.20(Predicted)
• PSA: 64.83000
• Density: 1.51±0.1 g/cm3(Predicted)
• LogP: 2.25560
• Storage Temp.: 2-8°C
• Sensitive.: Moisture & Light Sensitive
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.99976309
• Heavy Atom Count: 11
• Complexity: 187

Purity/Quality:

97% ^*data from raw suppliers

5-Fluoro-3H-1,3-benzoxazole-2-thione ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-41
• Safety Statements: 26-39-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1F)NC(=S)O2

Technology Process of 5-Fluorobenzo[d]oxazole-2-thiol

There total 10 articles about 5-Fluorobenzo[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: 91.1%

→ 5-fluorobenzo[d]oxazole-2-thiol (13451-78-0)

Guidance literature:

In ethanol; for 7h; Reflux;

Reference yield: 85.0%

Thiram (137-26-8,93196-73-7) + 2-amino-4-fluorophenol (399-97-3) → 5-fluorobenzo[d]oxazole-2-thiol (13451-78-0)

Guidance literature:

In water; at 80 ℃; Green chemistry;

DOI:10.1039/c7gc02311a

Reference yield: 83.0%

2-amino-4-fluorophenol (399-97-3) + potassium ethyl xanthogenate (140-89-6) → 5-fluorobenzo[d]oxazole-2(3H)-thione (13451-78-0)

Guidance literature:

In ethanol; for 16h; Reflux;

DOI:10.1021/acsmedchemlett.5b00143

upstream raw materials:

carbon disulfide

2-amino-4-fluorophenol

potassium ethyl xanthogenate

2-nitro-4-fluorophenol

Downstream raw materials:

2-chloro-5-fluorobenzo[d]oxazole

6-bromo-N-(2-morpholino-5-(piperidin-1-yl)benzo[d]oxazol-6-yl)picolinamide

C₁₈H₁₉N₃O₃

5-(benzyloxy)-2-morpholino-6-nitrobenzo[d]oxazole