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3-Bromo-5-iodo-pyridine

3-Bromo-5-iodo-pyridine structure

CAS No:
233770-01-9
Formula:
C5H3BrIN
Chemical Name:
3-Bromo-5-iodo-pyridine
Synonyms:
3-BROMO-5-IODO-PYRIDINE;5-BROMO-3-IODOPYRIDINE;Zinc00336771;3-BroMo-5-iodopyridine;C5H3BrIN 3-BROMO-5-IODOPYRIDINE
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Off-white Cryst

3-Bromo-5-iodo-pyridine Basic Attributes

Molecular Weight：

283.89

Exact Mass：

282.849335

DSSTox ID：

DTXSID50356206

HScode：

2933399090

Characteristics

PSA：

12.9

XLogP3：

2.2

Appearance：

Off-white Solid

Density：

2.3±0.1 g/cm3

Melting Point：

131.3-131.4°C

Boiling Point：

266.5°C at 760 mmHg

Flash Point：

115.0±23.2 °C

Refractive Index：

1.666

Water Solubility：

Slightly soluble in water.

Vapor Pressure：

0.0142mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-41-22

safety instructions：

26-36/37/39

Marks：

Xi,Xn

Hazard note：

Harmful

Precautionary statement(s)：

P280-P305 + P351 + P338

Hazard Statements：

H302-H318

GHS Classification：

|Danger|H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501|Aggregated GHS information provided by 41 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Bromo-5-iodo-pyridine Use and Manufacturing

Sequentially slowly add a 2 M solution of isopropylmagnesium chloride in tetrahydrofuran (0. 25 g, 2. 41 mmol) and a solution of iodine (0. 62 g, 2. 41 mmol) in anhydrous tetrahydrofuran to a solution of 3, 5-dibromopyridine (0. 52 g, 2. 19 mmol) in anhydrous tetrahydrofuran (4 mL) at-10 °C with the internal temperature below-5 °C. Stir approximately 5 min and dilute the reaction with ethyl acetate and an aqueous saturated solution of sodium hydrogen sulfite solution. Separate the organic layer and dry (magnesium sulfate), filter and concentrate to give the title compound (4. 85 g, 98percent), which is used directly with out further purification. 1H NMR (400 MHz, CDCl3) 6 7. 54-7. 51 (m, 1H), 8. 26 (s, 1H), 8. 42 (s, 1H) ; MS (ES) : m/z=284 [M+H] +.To a solution of 3, 5-dibromopyridine (48 g, 200 mmol) in THF (200 mL) was added a 2 M solution of isopropylmagnesium chloride in THF (80 mL). Sequentially slowly add a 2 M solution of isopropylmagnesium chloride in tetrahydrofuran (0. 25 g, 2. 41 mmol) and a solution of iodine (0. 62 g, 2. 41 mmol) in anhydrous tetrahydrofuran to a solution of 3, 5-dibromopyridine (0. 52 g, 2. 19 mmol) in anhydrous tetrahydrofuran (4 mL) at-10 C with the internal temperature below-5 C. Stir approximately 5 min and dilute the reaction with ethyl acetate and an aqueous saturated solution of sodium hydrogen sulfite solution. Separate the organic layer and dry (magnesium sulfate), filter and concentrate to give the title compound (4. 85 g, 98%), which is used directly with out further purification. 1H NMR (400 MHz, CDCl3) 6 7. 54-7. 51 (m, 1H), 8. 26 (s, 1H), 8. 42 (s, 1H) ; MS (ES) : m/z=284 [M+H] +.To a solution of 3, 5-dibromopyridine (48 g, 200 mmol) in THF (200 mL) was added a 2 M solution of isopropylmagnesium chloride in THF (80 mL). After being stirred at room temperature for 2 h, the solution was cooled to -78 C. To it was added a precooled solution of iodine (51 g, 200 mmol) in THF (100 mL). The mixture was diluted with ether and washed with a saturated solution of ammonium chloride, a 2 M solution of sodium thiosulfate, and brine. The resulting organic layer was dried over MgSO4, filtered and concentrated. Crystalization from ethanol gave 33.5 g (58%) of desired product. 1H NMR (CDCl3) delta 8.75 (1H, s), 8.60 (1H, s), 8.20 (1H, s).

Computed Properties

Molecular Weight:283.89
XLogP3:2.2
Hydrogen Bond Acceptor Count:1
Exact Mass:282.84936
Monoisotopic Mass:282.84936
Topological Polar Surface Area:12.9
Heavy Atom Count:8
Complexity:78.8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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