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6-BROMOBENZOXAZOLE

6-BROMOBENZOXAZOLE structure

CAS No:
375369-14-5
Formula:
C7H4BrNO
Chemical Name:
6-BROMOBENZOXAZOLE
Synonyms:
6-bromobenzo[d]oxazole;6-bromobenzoxazole;6-bromo-1,3-benzoxazole;Benzoxazole, 6-bromo-;6-BROMO-BENZOOXAZOLE;MFCD03092891;ACMC-1AYMC;SCHEMBL10842;6-bromobenzoxazole, AldrichCPR;CTK1C1349
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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6-BROMOBENZOXAZOLE Basic Attributes

Molecular Weight：

198.02

Exact Mass：

196.947617

DSSTox ID：

DTXSID30591537

HScode：

2934999090

Characteristics

PSA：

XLogP3：

2.3

Density：

1.7±0.1 g/cm3

Flash Point：

105.7±19.8 °C

Refractive Index：

1.649

6-BROMOBENZOXAZOLE Use and Manufacturing

A mixture of 2-amino-5-bromophenol (1.0 g, 5.34 mmol), p-toluene sulphonic acid (100 mg, 0.581 mmol) and trimethoxymethane (6 mL) was stirred at 80 6-Bromobenzo[d]oxazole (0.600 g, 3.03 mmol), anhydrous potassium acetate (0.595 g, 6.06 mmol) and 4, 4, 4', 4', 5, 5, 5', 5'-octamethyl-2, 2'-bi(1, 3, 2-dioxaborolane) (0.846 g, 3.33 mmol) were combined in dry dioxane (10 mL), and the mixture was sparged with nitrogen for 15 min. The reaction mixture was treated with Pd(dppf)Cl2 (0.124 mg, 0.152 mmol) and was heated to 90C for 16 h After cooling, the mixture was shaken with EtOAc (45 mL) and satd NaCl (10 mL) and was filtered to remove dark solids. The organic phase was dried and concentrated. Purification by silica gel chromatography with 0-30% EtOAc-hexane afforded the title compound as white crystals (600 mg, 74%): mp 79-81 C; NMR (400 MHz, CDCl3) delta 8.13 (s, 1H), 8.04 (s, 1H), 7.80 (qt, / = 3.3, 1.8 Hz, 2H), 1.37 (s, 12H); EIMS m/z 245.General procedure: Add 2 ml of water to the microwave reactor, 1 mmol of benzamide and 0.2 mmol of cesium carbonate were reacted in a microwave power of 120 W for 10 min.Extracted with ethyl acetate and concentrated under reduced pressure.A white solid was obtained in a yield of 99%.A mixture of 2-amino-5-bromophenol (1.0 g, 5.34 mmol), p-toluene sulphonic acid (100 mg, 0.581 mmol) and trimethoxymethane (6 mL) was stirred at 80 oC under N2 for 1 h, and concentrated in vacuo. The residue was purified by silica gel column chromatography (PE/EA = 9:1) to afford

Computed Properties

Molecular Weight:198.02
XLogP3:2.3
Hydrogen Bond Acceptor Count:2
Exact Mass:196.94763
Monoisotopic Mass:196.94763
Topological Polar Surface Area:26
Heavy Atom Count:10
Complexity:131
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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6-Bromobenzoxazole

CAS No.: 375369-14-5

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