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

Base Information

• Chemical Name: 4-Bromo-1H-indole-3-carboxylic acid
• CAS No.: 110811-31-9
• Molecular Formula: C9H6BrNO2
• Molecular Weight: 340.17
• Hs Code.: 2933990090
• European Community (EC) Number: 835-438-9
• DSSTox Substance ID: DTXSID40553666
• Wikidata: Q82434312
• Mol file: 110811-31-9.mol

Synonyms:4-Bromo-1H-indole-3-carboxylic acid;110811-31-9;4-bromoindole-3-carboxylic acid;MFCD09817565;1H-Indole-3-carboxylicacid, 4-bromo-;4-bromoindole-3-carboxylicacid;SCHEMBL2769281;DTXSID40553666;AKOS005207759;SB30669;AS-32980;SY058803;CS-0097547;EN300-117652;J-514818;Z1269168514

Chemical Property of 4-Bromo-1H-indole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.13E-09mmHg at 25°C
• Melting Point: 137-138 °C
• Refractive Index: 1.749
• Boiling Point: 470.9 °C at 760 mmHg
• PKA: 2.43±0.10(Predicted)
• Flash Point: 238.6 °C
• PSA: 53.09000
• Density: 1.838 g/cm³
• LogP: 2.62860
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 238.95819
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

99%, ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Harmful:

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Bromo-1H-indole-3-carboxylic acid

There total 2 articles about 4-Bromo-1H-indole-3-carboxylic acid 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: 86.0%

4-bromo-1H-indole-3-carbaldehyde (98600-34-1) → 4-bromo-1H-indole-3-carboxylic acid (110811-31-9)

Guidance literature:

With sodium chlorite; 2-Methyl-1-butene;

Reference yield: 59.0%

1-(4-bromo-1H-indol-3-yl)-2,2,2-trichloroethanone (1182349-06-9) → 4-bromo-1H-indole-3-carboxylic acid (110811-31-9)

Guidance literature:

1-(4-bromo-1H-indol-3-yl)-2,2,2-trichloroethanone; With water; potassium hydroxide; In ethanol; at 20 ℃; for 1.5h;

With hydrogenchloride; water;

DOI:10.1021/jm900363q

Reference yield: 99.0%

methanol (67-56-1) + 4-bromo-1H-indole-3-carboxylic acid (110811-31-9) → 4-bromo-1H-indole-3-carboxylic acid methyl ester (101909-43-7)

Guidance literature:

4-bromo-1H-indole-3-carboxylic acid; With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; for 1.5h; Inert atmosphere;

methanol; In dichloromethane; at 0 - 20 ℃;

DOI:10.1039/b915677a

upstream raw materials:

4-bromo-1H-indole-3-carbaldehyde

1-(4-bromo-1H-indol-3-yl)-2,2,2-trichloroethanone

Downstream raw materials:

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

C₂₁H₂₀BrN₃O₅

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