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2,5-Dichlorobenzooxazole

2,5-Dichlorobenzooxazole structure

CAS No:
3621-81-6
Formula:
C7H3Cl2NO
Chemical Name:
2,5-Dichlorobenzooxazole
Synonyms:
2,5-DICHLOROBENZOXAZOLE;2,5-Dichlorobenzooxazole;Benzoxazole,2,5-dichloro-;2,5-dichlorobenzo[d]oxazole;2,5-Dichlorobenzooxazole(Forsuvorexant);2,5-dichloro-1,3-benzoxazole(SALTDATA:FREE);Benzoxazole,2,5-dichloro-(6CI,7CI,8CI,9CI)
Categories:
Pharmaceutical Intermediates > Sleep Disorder Agents

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2,5-Dichlorobenzooxazole Basic Attributes

Molecular Weight：

188.007

Exact Mass：

186.959167

DSSTox ID：

DTXSID40439214

HScode：

2934999090

Characteristics

PSA：

XLogP3：

3.8

Density：

1.5±0.1 g/cm3

Melting Point：

44-46 °C

Flash Point：

100.7±19.8 °C

Refractive Index：

1.636

2,5-Dichlorobenzooxazole Use and Manufacturing

Thionyl chloride (885 g, 7.5 mol)And N, N-dimethylformamide (270 ml) were added to a solution of 5-chloro-2-mercaptobenzoxazole (540 g, 2.903 mol) in dichloromethane (5 L) at 5-10 ° C.Stirred until a clear solution was formed and the reaction solution was stirred at room temperature for 4 hours.After completion of the reaction, the reaction solution was poured into 4 L of ice water, neutralized to neutral with sodium bicarbonate in 1 hour, and extracted with dichloromethane (2.5 L * 2).The organic layer was washed with brine, dried over sodium sulfate and dried to give the crude product. The crude product was washed with n-hexane (2 L * 2) at -20 ° C, filtered and dried to give yellow liquid 2, 5-dichlorobenzo (496.8 g, 91.0percent).Thionyl Chloride (540 mL) and Dimethyl formamide (270 mL) were added to a stirred mixture of 5-Chloro-1, 3-benzoxazole-2-thiol (540 g, 2.903 moles) and dichloromethane (5 liter) at 5-10° C. and stirred till clear solution was observed.

Computed Properties

Molecular Weight:188.01
XLogP3:3.8
Hydrogen Bond Acceptor Count:2
Exact Mass:186.9591691
Monoisotopic Mass:186.9591691
Topological Polar Surface Area:26
Heavy Atom Count:11
Complexity:155
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2,5-Dichlorobenzooxazole

CAS No.: 3621-81-6

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2,5-Dichlorobenzooxazole 3621-81-6

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