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4-Bromo-4'-iodobiphenyl

4-Bromo-4'-iodobiphenyl structure

CAS No:
105946-82-5
Formula:
C12H8BrI
Chemical Name:
4-Bromo-4'-iodobiphenyl
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

White solid

4-Bromo-4'-iodobiphenyl Basic Attributes

Molecular Weight：

359.004

Exact Mass：

357.885376

DSSTox ID：

DTXSID00447855

HScode：

29039990

Characteristics

PSA：

XLogP3：

5.7

Density：

1.86

Melting Point：

166-168℃

Boiling Point：

369.3±25.0 °C(Predicted)

Flash Point：

177.2±23.2 °C

Refractive Index：

1.662

Safety Information

Packing level：

Hazard category：

Transport codes：

3152

safety instructions：

26-37-60-61

4-Bromo-4'-iodobiphenyl Use and Manufacturing

Methods of Manufacturing

Under argon atmosphere, were weighed 4-bromo-biphenyl 47. 0g (201. 6mmol), iodine 23. 0g (90. 6mmol), periodic acid dihydrate 9. 4g (41. 2mmol), water was added 42ml, 360ml acetic acid, 11 ml of sulfuric acid, 65 ° C with stirring for 30 minutes, to 90 ° C and further stirred for 6 hours.After the reaction, the reaction mixture after injected into to the ice water, filtered. After washing with water, further washed with methanol, thereby obtaining 67.0g white solid (yield 93percent).Part 2A 4-neck one liter round bottom flask equipped with mechanical stirrer, thermometer and reflux condenser topped with nitrogen bubbler inlet was charged with 4-bromobiphenyl (23.31 g, 100 mmol) in acetic acid (400 mL), sulfuric acid (10 mL) and water (20 mL). To this stirring mixture was added iodic acid (4.84 g, 27.5 mmol) followed immediately by addition of iodine chips (11.17 g, 44.0 mmol). The reaction flask was immersed in a preheated tri(ethylene glycol) heating bath and heated at 65° C. internal temperature. After 30 min the bath temperature was increased such that the internal temperature raised to 85° C. after 20 min. Heating at this temperature was continued for 4.5 hours at which point UPLC analysis showed the reaction to be complete. After stirring overnight at room temperature the reaction mixture was vacuum filtered through a coarse fritted funnel and the solids were rinsed with water. The resulting white solid (32.1 g, 89percent yield) had mp 177-179° C. and was used without further purification in the next step. NMR analysis confirmed the structure of Intermediate Compound 3, 4-bromo-4'-iodobiphenyl. Purity (UPLC): >99percent.47g of 4-bromobiphenyl, 23g of iodine, 9.4g of periodic acid 2-hydrate, 42 mL of water, 360 mL of acetic acid and 11 mL of sulfuric acid were placed in a 1000 mL three-necked flask under a flow of argon. After stirring at 65°C in 30 minutes, the mixture was stirred at 90°C for 6 hours. The resultant mixture was poured into iced water, and then filtrated. The filtrated matters were washed with water and then methanol to obtain 67g of white powder. The white powder was identified as Intermediate 12 by FD-MS analysis.A three neck flask of 1000 ml was charged with 47 g of 4-bromobiphenyl, 23 g of iodine, 9.4 g of periodic acid dihydrate, 42 ml of water, 360 mL of acetic acid and 11 mL of sulfuric acid under argon flow, and the mixture was stirred at 65° C. for 30 minutes and then reacted at 90° C. for 6 hours. The reaction product was poured into ice and water and filtered. The filtered matter was washed with water and then with methanol, whereby 67 g of a white powder was obtained.

Uses

suzuki reaction

Computed Properties

Molecular Weight:359.00
XLogP3:5.7
Rotatable Bond Count:1
Exact Mass:357.88541
Monoisotopic Mass:357.88541
Heavy Atom Count:14
Complexity:167
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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