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5-BROMO-BENZOOXAZOLE

5-BROMO-BENZOOXAZOLE structure

CAS No:
132244-31-6
Formula:
C7H4BrNO
Chemical Name:
5-BROMO-BENZOOXAZOLE
Synonyms:
5-BROMO-BENZOOXAZOLE;5-BROMOBENZOXAZOLE;CHEMBRDG-BB 4002139;5-BROMO-1,3-BENZOXAZOLE;5-BROMOBENZO[D]OXAZOLE;5-BROMOBENZO[D]OXAZOLE ,97%;5-bromo-1,3-benzoxazole(SALTDATA: FREE);Benzoxazole, 5-broMo-
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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5-BROMO-BENZOOXAZOLE Basic Attributes

Molecular Weight：

198.02

Exact Mass：

196.947617

HScode：

2934999090

Characteristics

PSA：

XLogP3：

2.59030

Density：

1.710±0.06 g/cm3(Predicted)

Melting Point：

38-40°

Boiling Point：

251.2±13.0 °C(Predicted)

Flash Point：

105.7±19.8 °C

Refractive Index：

1.649

Vapor Pressure：

0.033mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

wgk germany：

hazard class code：

22-36

safety instructions：

Marks：

GHS Classification：

|Warning|H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

5-BROMO-BENZOOXAZOLE Use and Manufacturing

Under the protection of nitrogen, 2-amino-4-bromophenol (2g, 10.64mmol)Add 30 ml of triethyl orthoformate, Reflux for 8 h.TLC was monitored and the reaction was cooled to room temperature.The crude product was obtained by distilling off triethyl orthoformate under reduced pressure.Further column chromatography gave a white product of 1.89 g.The yield was 89.5percent.A solution of 2-amino-4-bromophenol (6.0 g, 32 mmol) in triethylorthoformate (120 mL, 720 mmol) was refluxed for 1.5 h. The mixture was then cooled and the organic solvent was removed under reduced pressure to give the crude product 5.5 g that was purified by column chromatography using Ethyl acetate:Hexanes to furnish the desired titled compound (5.0 g, 79percent) as pale brown solid.General procedure: A solution of substituted 2-aminophenol (20 mmol) in triethyl orthoformate (30 mL) was heated to 150°C for 8 h under argon. The mixture was cooled to room temperature and the triethyl orthoformate was removed by distillation under reduced pressure. The resulting residue was purified by silica gel column chromatography to afford substituted benzoxazole.A solution of 2-amino-4-bromophenol (LVIII) (10 g, 53.5 mmol, 1 eq) in trimethyl orthoformate (200 mL) was stirred at reflux for 2 h. After cooling, the solution was concentrated under reduced pressure to remove trimethyl orthoformate to give 5-bromobenzo[d]oxazole (LIX) (10.06 g, 50.8 mmol, 95.0percent). Used in the next reaction without additional purification.

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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5-Bromobenzooxazole

CAS No.: 132244-31-6

Content: 99.00%

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Shaanxi Cuikang Pharmaceutical Technolog Contact Supplier

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5-BROMO-BENZOOXAZOLE

CAS No.: 132244-31-6

Grade: Industrial Grade

Content: 99%

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