6-BROMO-1H-INDOLE-2-CARBALDEHYDE
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6-BROMO-1H-INDOLE-2-CARBALDEHYDE
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CAS No:
105191-12-6
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Formula:
C9H6BrNO
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Chemical Name:
6-BROMO-1H-INDOLE-2-CARBALDEHYDE
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Synonyms:
6-BROMO-1H-INDOLE-2-CARBALDEHYDE;6-Bromo-1H-indole-2-carbaldehyde ,97%;6-BroMo-1H-indol-2-carbaldehyde;6-Bromo-2-formyl-1H-indole
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CAS No:
Characteristics
32.9
2.5
1.727±0.06 g/cm3(Predicted)
181-183°
395.6±22.0 °C(Predicted)
193.0±22.3 °C
1.752
0mmHg at 25°C
Safety Information
IRRITANT
36-36/37/38
26-36/37
Xi
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
6-BROMO-1H-INDOLE-2-CARBALDEHYDE Use and Manufacturing
6-Bromo-1H-indole-2-carbaldehyde (51 mg, 0.23 mmol) was dissolved in a solution of saturated ammonium acetate in ethanol (20 mL), and, then, it was treated with sodium cyanoborohydride (43 mg, 0.69 mmol). The mixture was stirred for overnight at room temperature. The reaction mixture was diluted with ethyl acetate, and it was washed with saturated water and brine. The organic layer was dried over Na2S04, and it was concentrated under reduced pressure. The residue was purified on an ISCO chromatograph (0-10% methanol/dichloromethane + 0.1% NH4OH) to give product as a colorless oil (7 mg, 13%); NMR (300 MHz) (DMSO-de) d 11.12 (bs, 1H), 7.54 (s, 1H), 7.43 (d, J= 8 Hz, 1H), 7.07 (d, J = 9 Hz, 1H), 6.37 (s, 1H), 3.97 (s, 2H); LC/MS RT = 2.52 (M-H : 223/225).Compound TDI01155-3 (200 mg, 0.89 mmol) and bis(pinacolato)diboron (272 mg, 1.07 mmol) were dissolvedin 1, 4-dioxane (20 mL), potassium acetate (262.5 mg, 2.68 mmol) and Pd(dppf)Cl2 (33 mg, 0.045 mmol) were added, purge with argon was performed for 3 times, and the reaction was performed in an oil bath at 90C overnight. Thin layerchromatography (petroleum ether : ethyl acetate=5:1) indicated the reaction was complete. The reaction solution wascooled to room temperature, concentrated under reduced pressure, and the residue was purified by column chromatography(petroleum ether : ethyl acetate= 10:1 to 1:1) to afford compound TDI01155-4 (200 mg, yellow solid, yield:82.6%).1H NMR (400 MHz, CDCl3) delta 9.87 (s, 1H), 9.04 (s, 1H), 7.94 (s, 1H), 7.75 (d, J = 8.0 Hz, 1H), 7.59 (d, J = 8.0 Hz, 1H), 7.27 (br, 1H), 1.38 (s, 12H). MS m/z (ESI): 272.1 [M+H].
Computed Properties
Molecular Weight:224.05
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:222.96328
Monoisotopic Mass:222.96328
Topological Polar Surface Area:32.9
Heavy Atom Count:12
Complexity:185
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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6-BROMO-1H-INDOLE-2-CARBALDEHYDE
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