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2-bromomethylbenzoxazole

2-bromomethylbenzoxazole structure

CAS No:
73101-74-3
Formula:
C8H6BrNO
Chemical Name:
2-bromomethylbenzoxazole
Synonyms:
2-bromomethylbenzoxazole;2-BroMoMethyl-1,3-benzoxazole;2-(broMoMethyl)benzo[d]oxazole;Benzoxazole, 2-(broMoMethyl)-;2-BroMoMethyl-benzooxazole
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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2-bromomethylbenzoxazole Basic Attributes

Molecular Weight：

212.046

Exact Mass：

210.96300

DSSTox ID：

DTXSID50508743

HScode：

2934999090

Characteristics

PSA：

XLogP3：

2.4

2-bromomethylbenzoxazole Use and Manufacturing

Under stirring, to a solution of 2-methylbenzoxazole (665 mg, 5 mmol) in carbon tetrachloride (16 mL), Add N-bromosuccinimide (890 mg, 5 mmol) Azoisobutyronitrile (188 mg, 1.15 mmol) and the mixture was stirred at reflux for 12 h. Cooled, filtered, and the filtrate was concentrated and the residue was chromatographed to give the title compound as a pale yellow oil (471 mg, yield 45percent).A solution of 35 g (0.263 mol) of 2-methyl-benzooxazole in CC14 (300 mL) was treated with 47 g (0.263, 1 eq) of NBS and 1 g of benzoyl peroxide. The mixture was refluxed (100°C) over night then cooled. Succinimide was filtered off and the mixture was evaporated to dryness. Column chromatography yielded 9.2 g (17percent) of 2-bromomethyl- benzooxazole as a light yellow oil, MS: 210, 212 (MH+). (H. Uno, M. Kurokawa, Y. Masuda, Chem. Pharm. Bull., 1981, 29, 2359).

Computed Properties

Molecular Weight:212.04
XLogP3:2.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:210.96328
Monoisotopic Mass:210.96328
Topological Polar Surface Area:26
Heavy Atom Count:11
Complexity:142
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes