2-bromo-1H-indole-3-carbaldehyde

Base Information

• Chemical Name: 2-bromo-1H-indole-3-carbaldehyde
• CAS No.: 119910-45-1
• Molecular Formula: C9H6BrNO
• Molecular Weight: 224.057
• Hs Code.: 2933990090
• NSC Number: 622163
• DSSTox Substance ID: DTXSID70326926
• Nikkaji Number: J1.332.150G
• Wikidata: Q82088180
• Metabolomics Workbench ID: 48858
• ChEMBL ID: CHEMBL2005415
• Mol file: 119910-45-1.mol

Synonyms:2-bromo-1H-indole-3-carbaldehyde;119910-45-1;1H-Indole-3-carboxaldehyde, 2-bromo-;2-bromo-1h-indole-3-carboxaldehyde;NSC622163;2-bromo-3-formylindol;2-Bromo-3-formylindole;2-bromoindole-3-carbaldehyde;SCHEMBL686478;Gbetagamma Modulator I, M119;CHEMBL2005415;DTXSID70326926;CHEBI:179580;MFCD18449874;AKOS005215905;NSC-622163;AS-61035;NCI60_006454;CS-0037200;W10804

Chemical Property of 2-bromo-1H-indole-3-carbaldehyde

Chemical Property:

• Melting Point: 230℃ (ethanol water )
• Boiling Point: 385.2±22.0 °C(Predicted)
• PKA: 13.84±0.30(Predicted)
• PSA: 32.86000
• Density: 1.727±0.06 g/cm3(Predicted)
• LogP: 2.74290
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 222.96328
• Heavy Atom Count: 12
• Complexity: 185

Purity/Quality:

98% ^*data from raw suppliers

2-BROMO-1H-INDOLE-3-CARBALDEHYDE 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=C(N2)Br)C=O

Technology Process of 2-bromo-1H-indole-3-carbaldehyde

There total 4 articles about 2-bromo-1H-indole-3-carbaldehyde which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

2-oxoindole (59-48-3) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 2-bromo-1H-indole-3-carbaldehyde (119910-45-1)

Guidance literature:

With phosphorus(V) oxybromide; In dichloromethane; for 1h; Heating;

DOI:10.1021/jo800249f

Reference yield: 70.0%

2-bromo-1H-indole (139409-34-0) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 2-bromo-1H-indole-3-carbaldehyde (119910-45-1)

Guidance literature:

With phosphorus tribromide;

DOI:10.1016/S0040-4039(00)00567-0

Reference yield: 33.0%

1-hydroxy-1H-indole-3-carbaldehyde (67282-51-3) → Indole-3-carboxaldehyde (487-89-8,1228547-52-1) + 2-bromo-1H-indole-3-carbaldehyde (119910-45-1)

Guidance literature:

With phosphorus(V) oxybromide; In tetrahydrofuran; at 20 ℃; for 15h;

DOI:10.3987/COM-07-S(U)31

upstream raw materials:

2-oxoindole

N,N-dimethyl-formamide

2-bromo-1H-indole

indole

Downstream raw materials:

2-bromo-1-(4-phenyl-butyl)-1H-indole-3-carbaldehyde

2-bromo-1-(3-phenyl-propyl)-1H-indole-3-carbaldehyde

ethyl 3-[5-(2-bromo-3-formyl-1H-indol-1-yl)pent-1-yl]benzoate

2-bromo-1-[6-hydroxy-6-(4-methoxyphenyl)hex-4-ynyl]-1H-indole-3-carboxaldehyde