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2-BROMOBENZO[B]THIOPHENE

2-BROMOBENZO[B]THIOPHENE structure

CAS No:
5394-13-8
Formula:
C8H5BrS
Chemical Name:
2-BROMOBENZO[B]THIOPHENE
Synonyms:
NSC2939;NSC9008;NSC43552;2-Bromothianaphthene;2-Bromobenzothiophene;2-BROMO-1-BENZOTHIOPHENE;2-BROMOBENZO[B]THIOPHENE;2-Bromobenzothiophene97%;Benzo[b]thiophene,2-broMo-;2-Bromobenzo[b]thiophene97%
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

White solid

2-BROMOBENZO[B]THIOPHENE Basic Attributes

Molecular Weight：

213.09

Exact Mass：

211.93000

NSC Number：

43552|9008|2939

DSSTox ID：

DTXSID80202227

HScode：

2934999090

Characteristics

PSA：

28.2

XLogP3：

Density：

1.649g/cm3

Melting Point：

44.5-45℃

Boiling Point：

284.7°C at 760 mmHg

Flash Point：

>110℃

Refractive Index：

1.704

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

20/21/22-36/37/38-36-22

safety instructions：

22-26-36/37/39

Marks：

Hazard note：

Harmful

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H302-H319

GHS Classification：

|Warning|H302 (100%): 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 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-BROMOBENZO[B]THIOPHENE Use and Manufacturing

To a solution of benzo[blthiophene (2.0 g, 15 mmol) in tetrahydrofuran (20 mL) at -70 °C under nitrogen was added dropwise n-butyllithium (2.5 M in hexane, 12 mL, 30 mmol). The reaction mixture was stirred at this temperature for 30 mm. Then N-bromosuccinimide (5.3 g, 30 mmol) was added, and the resulting solution was allowed to warm from -70 °C to room temperature over 1 hour. On completion, the mixture was quenched with saturated aqueous ammonium chloride (20 mL) and extracted with ethyl acetate (3 x 30 mL). The combined organic phases were concentrated in vacuo, and the residue was purified by silica gel chromatography [petroleum ether: ethyl acetate = 100:11 to give compound B-i (0.50 g, 16percent yield) as a white solid.a

Computed Properties

Molecular Weight:213.10
XLogP3:4
Hydrogen Bond Acceptor Count:1
Exact Mass:211.92953
Monoisotopic Mass:211.92953
Topological Polar Surface Area:28.2
Heavy Atom Count:10
Complexity:126
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2-BROMOBENZO[B]THIOPHENE

CAS No.: 5394-13-8

Content: 99.00%

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