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6-BROMOBENZOXAZOLE

6-BROMOBENZOXAZOLE structure

CAS No:
52112-66-0
Formula:
C7H4BrNO
Chemical Name:
6-BROMOBENZOXAZOLE
Synonyms:
6-BROMOBENZO[D]OXAZOLE;6-Bromo-2-benzoxazolamine;2-Amino-6-bromobenzoxazole;2-Benzoxazolamine, 6-bromo-;Nsc26185;Benzoxazole,2-amino-6-bromo- (7CI);6-Brom-benzoxazol-2-ylamin;2-amino-6-bromo-benzoxazol
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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6-BROMOBENZOXAZOLE Basic Attributes

Molecular Weight：

198.02

Exact Mass：

211.958511

UNII：

V824KCW5W2

NSC Number：

26185

DSSTox ID：

DTXSID40200123

HScode：

2934999090

Characteristics

PSA：

XLogP3：

2.5

Density：

1.8±0.1 g/cm3

Boiling Point：

340.4°C at 760 mmHg

Flash Point：

159.7±25.7 °C

Refractive Index：

1.716

Toxicity：

Oral-rat LD50: 500 mg/kg; Oral-MouseDL50: 560 mg/kg

Flammability characteristics：

Flammable; burning produces toxic nitrogen oxides and bromide fumes

Safety Information

hazard class code：

22-36

safety instructions：

Marks：

Storage features：

Warehouse ventilated, low temperature and dry

Toxicity

Toxicity class：

highly toxic

6-BROMOBENZOXAZOLE Use and Manufacturing

General procedure: To a solution of o-aminophenol (400 mg, 3.67 mmol) and NCTS (998 mg, 3.67 mmol) in THF (6 mL), 1 M LiHMDS in hexane (3.67 mL, 3.67 mmol) was added and stirred at 5 °C to r.t. for 1h. Then the reaction mixture was poured in ice water and stirred for 15 min. Then extracted with EtOAc, the organic layer was separated. The organic layer was washed with brine solution.Then organic layer was dried over Na2SO4, filtered, and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography to obtained pure 2-aminobenzaxozole in 90percent yield (471 mg).In the reaction vessel General procedure: To a solution of o-aminophenol (400 mg, 3.67 mmol) and NCTS (998 mg, 3.67 mmol) in THF (6 mL), 1 M LiHMDS in hexane (3.67 mL, 3.67 mmol) was added and stirred at 5 C to r.t. for 1h. Then the reaction mixture was poured in ice water and stirred for 15 min. Then extracted with EtOAc, the organic layer was separated. The organic layer was washed with brine solution.Then organic layer was dried over Na2SO4, filtered, and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography to obtained pure 2-aminobenzaxozole in 90% yield (471 mg).

Computed Properties

Molecular Weight:213.03
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:211.95853
Monoisotopic Mass:211.95853
Topological Polar Surface Area:52
Heavy Atom Count:11
Complexity:155
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes