5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
- CAS NO.:29274-28-0
- Empirical Formula: C6H4ClN3
- Molecular Weight: 153.57
- MDL number: MFCD11846313
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-05-05 15:13:38
What is 5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The Uses of 5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
Used as an intermediate in organic synthesis.
Synthesis
4-chloro-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridine (1.506 g, 5.502 mmol) was dissolved in neat TFA (8.478 ml, 110.0 mmol) and the reaction mixture was stirred at 75°C for 2 hours. The reaction mixture was concentrated to a dark yellow oil and MeOH was added to give a thick white precipitate that was filtered and washed with MeOH. The filtrate, which contained the desired product, was concentrated to a yellow oil that was dried in vacuo overnight to yield a yellow waxy solid. The crude solid was partitioned between EtOAc and saturated NaHCO3. The phases were separated, and the aqueous layer was re-extracted with EtOAc (1x). The combined organic phases were dried over Na2SO4, filtered and concentrated to yield the desired product 5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene(0.845 g, 100%) as a yellow solid. LRMS (APCI pos) m/e 154, 156 (M+, Cl pattern).
Properties of 5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
Boiling point: | 194.5±50.0 °C(Predicted) |
Density | 1.61±0.1 g/cm3(Predicted) |
storage temp. | under inert gas (nitrogen or Argon) at 2-8°C |
pka | 4.56±0.20(Predicted) |
form | Solid |
Safety information for 5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
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. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
Computed Descriptors for 5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
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