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5-Nitrobenzothiophene

5-Nitrobenzothiophene structure

CAS No:
4965-26-8
Formula:
C8H5NO2S
Chemical Name:
5-Nitrobenzothiophene
Synonyms:
5-Nitrobenzo[b]thiophene;5-NITROBENZOTHIOPHENE;5-nitro-1-benzothiophene;Benzo[b]thiophene, 5-nitro-;5-Nitrobenzo(b)thiophene;zlchem 652;Benzo[b]thiophene,5-nitro-;SCHEMBL827323;CTK4J1496;DTXSID00497153
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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5-Nitrobenzothiophene Basic Attributes

Molecular Weight：

179.2

Exact Mass：

179.00400

DSSTox ID：

DTXSID00497153

HScode：

2934999090

Characteristics

PSA：

74.1

XLogP3：

2.9

Density：

1.435g/cm3

Melting Point：

149-150 °C

Boiling Point：

324.558ºC at 760 mmHg

Flash Point：

150.088ºC

Refractive Index：

1.714

5-Nitrobenzothiophene Use and Manufacturing

To a solution of 5-nitrobenzothiophene-2-carboxylic acid (50) (40 g, 179 mmol) in quinoline (350 mL) was added copper powder (11.3 g, 179 mmol) with good mechanical stirring. Copper (8.18 g, 0.129 mol) was added to a mechanically stirred slurry of 5- nitrobenzo[b]thiophene-2-carboxylic acid (28.73 g, 0.129 mol) and quinoxaline (160 mL). The thick mixture was heated to 190 °C. Upon heating, stirring became easier, and at around 170 °C gas evolution was observed. Gas evolution ceased after 40 min and the reaction mixture was allowed to cool to r.t. overnight. The mixture was then poured over crushed ice and acidified with concentrated hydrochloric acid. The resulting brown suspension was warmed with diethyl ether (4 x 400 mL). The ether layers were combined, washed with 2 N aqueous hydrochloric acid (300 mL), water (300 mL) and brine (300 mL), and then separated, dried over sodium sulfate, filtered, and the solvent evaporated in vacuo. The crude yellow solid (26 g) was recrystallized from hot acetone (175 mL) to yield 5-nitrobenzo[b]thiophene (15.58 g, 68percent) as pale yellow crystals. Step 1

Computed Properties

Molecular Weight:179.20
XLogP3:2.9
Hydrogen Bond Acceptor Count:3
Exact Mass:179.00409958
Monoisotopic Mass:179.00409958
Topological Polar Surface Area:74.1
Heavy Atom Count:12
Complexity:192
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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