5-Bromoisoquinoline
- CAS NO.:34784-04-8
- Empirical Formula: C9H6BrN
- Molecular Weight: 208.05
- MDL number: MFCD01646405
- EINECS: 626-788-1
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-01-25 16:49:20
What is 5-Bromoisoquinoline?
Description
5-
Chemical properties
White to yellow-brown crystals
The Uses of 5-Bromoisoquinoline
Starting material employed in palladium-catalyzed aminomethylation1 and amination2 reactions.
The Uses of 5-Bromoisoquinoline
Starting material employed in palladium-catalyzed aminomethylation and amination reactions.
What are the applications of Application
5-Bromoisoquinoline is a synthetic intermediate
Synthesis Reference(s)
[1] W. Brown, A. Gouliaev. “Bromination of Isoquinoline, Quinoline, Quinazoline and Quinoxaline in Strong Acid.” ChemInform 98 1 (2002).
Synthesis
To mechanically stirred concd H2SO4 (42.5 mL) at 0 °C, isoquinoline (1; 5 mL, 42.5 mmol) was slowly added. The mixture was cooled to –25 °C, and NBS (9.83 g, 55.2 mmol) was added at such a rate that the reaction temperature was kept between –25 °C and –22 °C. The mixture was stirred at -22±1 °C for 2 h and at -18±1 °C for 3h. The mixture was then worked up as described above to give 6.16 g (72%) as a slightly off-white solid after chromatography; mp 81–82 °C. The solid was further purified by sublimation (75 °C/0.2 mmHg) to give 5-Bromoisoquinoline as a white powder[1].
Properties of 5-Bromoisoquinoline
Melting point: | 83-87 °C (lit.) |
Boiling point: | 95-97°C 0,1mm |
Density | 1.564±0.06 g/cm3(Predicted) |
Flash point: | 95-97°C/0.1mm |
storage temp. | Keep in dark place,Sealed in dry,Room Temperature |
solubility | Chloroform, Dichloromethane, Ethyl Acetate, Methanol |
form | Solid |
pka | 4.39±0.13(Predicted) |
color | Yellow |
BRN | 114468 |
InChI | InChI=1S/C9H6BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H |
CAS DataBase Reference | 34784-04-8(CAS DataBase Reference) |
Safety information for 5-Bromoisoquinoline
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 5-Bromoisoquinoline
InChIKey | CYJZJGYYTFQQBY-UHFFFAOYSA-N |
SMILES | C1C2=C(C(Br)=CC=C2)C=CN=1 |
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