4-Bromoindole-3-carboxaldehyde

Base Information

• Chemical Name: 4-Bromoindole-3-carboxaldehyde
• CAS No.: 98600-34-1
• Molecular Formula: C9H6BrNO
• Molecular Weight: 224.057
• Hs Code.: 2933990090
• European Community (EC) Number: 672-879-4
• DSSTox Substance ID: DTXSID80376790
• Nikkaji Number: J1.369.495H
• Wikidata: Q72457336
• ChEMBL ID: CHEMBL3358227
• Mol file: 98600-34-1.mol

Synonyms:98600-34-1;4-Bromoindole-3-carboxaldehyde;4-bromo-1H-indole-3-carbaldehyde;4-Bromo-3-formylindole;4-Bromoindole-3-carboxyaldehyde;4-bromo-1H-indole-3-carboxaldehyde;4-bromoindole-3-carbaldehyde;1H-Indole-3-carboxaldehyde, 4-bromo-;CHEMBL3358227;MFCD05864695;4-bromo-3-formyl-1h-indole;4-BROMO-3-INDOLECARBALDEHYDE;SCHEMBL644301;4-bromo-indole-3-carboxaldehyde;IPAFHZDRYAWZOB-UHFFFAOYSA-;DTXSID80376790;IPAFHZDRYAWZOB-UHFFFAOYSA-N;4-bromo-1H-indole-3-carboaldehyde;BCP27246;4-bromo-3-formylindole, AldrichCPR;4-bromanyl-1H-indole-3-carbaldehyde;BDBM50037784;AKOS015835900;AB22906;CS-W008313;PS-3919;AC-18157;SY020298;AM20060459;B2773;FT-0656175;EN300-117442;A845882;J-514725;Z1269207040;InChI=1/C9H6BrNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H

Chemical Property of 4-Bromoindole-3-carboxaldehyde

Chemical Property:

• Vapor Pressure: 1.82E-06mmHg at 25°C
• Melting Point: 179-180 °C
• Refractive Index: 1.752
• Boiling Point: 395.6 °C at 760 mmHg
• PKA: 14.57±0.30(Predicted)
• Flash Point: 193 °C
• PSA: 32.86000
• Density: 1.727 g/cm³
• LogP: 2.74290
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.2
• 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:

97% ^*data from raw suppliers

4-Bromo-1H-indole-3-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 21/22-36/37/38-36-22
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)Br)C(=CN2)C=O

Technology Process of 4-Bromoindole-3-carboxaldehyde

There total 14 articles about 4-Bromoindole-3-carboxaldehyde 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: 100.0%

4-bromo-1H-indole (52488-36-5) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 4-bromo-1H-indole-3-carbaldehyde (98600-34-1)

Guidance literature:

With trichlorophosphate; at 20 ℃; for 1h;

DOI:10.1021/ol0620747

Reference yield: 90.0%

→ 4-bromo-1H-indole-3-carbaldehyde (98600-34-1)

Guidance literature:

With trichlorophosphate; at 45 ℃; for 2h;

Reference yield: 81.0%

4-bromo-1H-indole (52488-36-5) + hexamethylenetetramine (100-97-0) → 4-bromo-1H-indole-3-carbaldehyde (98600-34-1)

Guidance literature:

With aluminum (III) chloride; In N,N-dimethyl-formamide; at 120 ℃; for 5h;

upstream raw materials:

Indole-3-carboxaldehyde

4-bromo-1H-indole

N,N-dimethyl-formamide

3-methoxycarbonylindole

Downstream raw materials:

ethyl 3-[4-bromo-1-(4-toluenesulfonyl)indole-3-yl]-5-methyl-2-nitrohex-4-enoate

C₃₄H₃₈N₂O₇S₂

4-bromo-1H-indole-3-carboxylic acid

(S)-2-amino-3-(4-bromo-1H-indol-3-yl)propanoic acid