2-Chloro-5-fluoro-1,3-benzoxazole

Base Information

• Chemical Name: 2-Chloro-5-fluoro-1,3-benzoxazole
• CAS No.: 135533-78-7
• Molecular Formula: C7H3ClFNO
• Molecular Weight: 171.558
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70556862
• Wikidata: Q82438572
• Mol file: 135533-78-7.mol

Synonyms:135533-78-7;2-Chloro-5-fluorobenzo[d]oxazole;2-chloro-5-fluoro-1,3-benzoxazole;2-CHLORO-5-FLUOROBENZOXAZOLE;MFCD11890748;Benzoxazole, 2-chloro-5-fluoro-;SCHEMBL3095143;DTXSID70556862;QFKHKBJLBBASAZ-UHFFFAOYSA-N;AKOS011655138;AB65045;AS-59296;SY130047;CS-0042254;EN300-77549;F30138;A886999

Chemical Property of 2-Chloro-5-fluoro-1,3-benzoxazole

Chemical Property:

• Boiling Point: 206.9±13.0 °C(Predicted)
• PKA: 0.09±0.10(Predicted)
• PSA: 26.03000
• Density: 1.482±0.06 g/cm3(Predicted)
• LogP: 2.62030
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 170.9887196
• Heavy Atom Count: 11
• Complexity: 157

Purity/Quality:

97% ^*data from raw suppliers

2-Chloro-5-fluoro-1,3-benzoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1F)N=C(O2)Cl

Technology Process of 2-Chloro-5-fluoro-1,3-benzoxazole

There total 5 articles about 2-Chloro-5-fluoro-1,3-benzoxazole 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: 81.0%

5-fluorobenzo[d]oxazole-2-thiol (13451-78-0) → 2-chloro-5-fluorobenzo[d]oxazole (135533-78-7)

Guidance literature:

5-fluorobenzo[d]oxazole-2-thiol; With phosphorus pentachloride; trichlorophosphate; In dichloromethane; at 20 ℃; for 24h;

With sodium hydroxide; In water; Cooling;

Reference yield:

2-amino-4-fluorophenol (399-97-3) → 2-chloro-5-fluorobenzo[d]oxazole (135533-78-7)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol

2: SOCl₂; DMF / toluene

With thionyl chloride; N,N-dimethyl-formamide; In ethanol; toluene;

DOI:10.1016/j.bmcl.2007.05.066

Reference yield:

sodium hydrogencarbonate (144-55-8) + 5-fluorobenzo[d]oxazole-2-thiol (13451-78-0) → 2-chloro-5-fluorobenzo[d]oxazole (135533-78-7)

Guidance literature:

With phosphorus pentachloride; In dichloromethane; trichlorophosphate;

upstream raw materials:

5-fluorobenzo[d]oxazole-2-thiol

2-amino-4-fluorophenol

dichloromethane

sodium hydrogencarbonate

Downstream raw materials:

C₁₇H₁₆Cl₂FN₃O