2-Bromo-1,3-benzoxazole

Base Information

• Chemical Name: 2-Bromo-1,3-benzoxazole
• CAS No.: 68005-30-1
• Molecular Formula: C7H4BrNO
• Molecular Weight: 198.019
• European Community (EC) Number: 804-260-3
• ChEMBL ID: CHEMBL5192339
• DSSTox Substance ID: DTXSID40559668
• Nikkaji Number: J3.551.067B
• Wikidata: Q82442455
• Mol file: 68005-30-1.mol

Synonyms:2-bromo-1,3-benzoxazole;68005-30-1;2-Bromobenzo[d]oxazole;2-bromobenzoxazole;bromobenzoxazole;MFCD12780021;Benzoxazole, 2-bromo-;bromo-benzoxazole;2-bromo-benzooxazole;SCHEMBL474946;2-bromo-1H-1,3-benzoxazole;CHEMBL5192339;DTXSID40559668;ZMSUVHHASUJZNH-UHFFFAOYSA-N;AKOS010258285;BS-13295;SY192184;CS-0375664;EN300-71857;F86558;Z733303132

Chemical Property of 2-Bromo-1,3-benzoxazole

Chemical Property:

• Boiling Point: 263.8±23.0 °C(Predicted)
• PKA: 0.62±0.10(Predicted)
• PSA: 26.03000
• Density: 1.710±0.06 g/cm3(Predicted)
• LogP: 2.59030
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 196.94763
• Heavy Atom Count: 10
• Complexity: 131

Purity/Quality:

98% ^*data from raw suppliers

2-bromo-1,3-benzoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(O2)Br

Technology Process of 2-Bromo-1,3-benzoxazole

There total 4 articles about 2-Bromo-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: 89.0%

benzoxazole (273-53-0,29791-96-6) → 2-bromo-1,3-benzoxazole (68005-30-1)

Guidance literature:

With carbon tetrabromide; sodium t-butanolate; In N,N-dimethyl-formamide; at 20 ℃; for 0.416667h;

DOI:10.1039/c7ob03081a

Reference yield: 82.0%

C7H4N3O(1+)*BF4(1-) → 2-bromo-1,3-benzoxazole (68005-30-1)

Guidance literature:

With (triphenylphosphine)gold(I) chloride; sodium bromide; In acetonitrile; at 50 ℃; for 5h;

DOI:10.1039/c6sc01742h

Reference yield:

benzo[d]oxazole-2-(3H)-thione (2382-96-9) → 2-bromo-1,3-benzoxazole (68005-30-1)

Guidance literature:

With chloroform; bromine; Behandeln des Reaktionsgemisches mit Wasser;

upstream raw materials:

benzo[d]oxazole-2-(3H)-thione

benzoxazole

Downstream raw materials:

C₁₈H₁₂F₃N₃O

4-(benzo[d]oxazol-2-yl)aniline