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2-Bromo-1H-imidazole

2-Bromo-1H-imidazole structure

CAS No:
16681-56-4
Formula:
C3H3BrN2
Chemical Name:
2-Bromo-1H-imidazole
Synonyms:
2-BROMO-1H-IMIDAZOLE;2-Bromoimidazole;2-Bromo-1H-imidazole 98%;1H-Imidazole,2-bromo-(9CI);mo-1H-imidazole;broMo-1H-iMidazole;1H-Imidazole, 2-bromo-;2-Bromo-1H-Imidazole(WX637273)
Categories:
Organic Chemistry > Coordination Complexes

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2-Bromo-1H-imidazole Basic Attributes

Molecular Weight：

146.97

Exact Mass：

145.947952

DSSTox ID：

DTXSID40378316

HScode：

29332900

Characteristics

PSA：

28.7

XLogP3：

1.1

Density：

1.904±0.06 g/cm3(Predicted)

Melting Point：

174-182°C

Boiling Point：

273.1±23.0 °C(Predicted)

Flash Point：

119.0±22.6 °C

Refractive Index：

1.602

Water Solubility：

Slightly soluble in water.

Storage Conditions：

Keep Cold

Vapor Pressure：

0.006mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-41-37/38-22

safety instructions：

26-36/37/39-39

Marks：

Hazard note：

Harmful/Keep Cold

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302-H315-H318-H335

GHS Classification：

|Danger|H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, 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.

2-Bromo-1H-imidazole Use and Manufacturing

CS2CO3 (568 mg, 1.74 mmol) was added to a solution of Cul (16.2 mg, 85.1 pmol) and l, l, l-tris(hydroxymethyl)ethane (10.2 mg, 85.1 iimol) in anhydrous l, 4-dioxane (45 mL) and anhydrous DMF (5 mL) in a sealed tube while N2 was bubbling. After 10 min, 4-chloro-lH-pyrrolo[3, 2-c]pyridine [60290-21-3] (130 mg, 0.85 mmol) and 2-bromo- lH-imidazole [16681-56-4] (150 mg, 1.02 mmol) were added. The reaction mixture was stirred at room temperature for 10 min, and at 110 C for 4 days. The mixture was filtered through Celite and the solvents were evaporated in vacuo. The crude mixture was purified by flash column chromatography (silica, heptane/EtOAc, gradient from 100:0 to 60:40) to afford 1-151 (36 mg, 18%, 35% purity).In a 10 mL vial was added N-(2, 4-dimethyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl)-4-(pyridin-2-ylmethoxy)benzamide (0.25 g, 0.55 mmol), In a 10-mL vial was N-(2, 6-dimethyl-3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl)-4-(pyridin-2-ylmethoxy)benzamide (0.22 g, 0.48 mmol), In a 10 mL vial was added N-(4-chloro-2-methyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl)-4-(pyridin-2-ylmethoxy)benzamide (0.15 g, 0.31 mmol), In a 10 mL vial was combined N-(4-fluoro-2-methyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl)-4-(pyridin-2-ylmethoxy)benzamide (0.30 g, 0.65 mmol),

Computed Properties

Molecular Weight:146.97
XLogP3:1.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:145.94796
Monoisotopic Mass:145.94796
Topological Polar Surface Area:28.7
Heavy Atom Count:6
Complexity:48.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2-Bromo-1H-imidazole

CAS No.: 16681-56-4

Content: 99.00%

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