5-Chloro-3-methyl-1H-indole-2-carbaldehyde

Base Information

• Chemical Name: 5-Chloro-3-methyl-1H-indole-2-carbaldehyde
• CAS No.: 40731-16-6
• Molecular Formula: C10H8ClNO
• Molecular Weight: 193.03
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30511654
• Wikidata: Q82370549
• Mol file: 40731-16-6.mol

Synonyms:5-Chloro-3-methyl-1H-indole-2-carbaldehyde;40731-16-6;DTXSID30511654;AMY31779;MFCD08059791;AKOS005174232;LS-04128;CS-0452238;FT-0683683;A873243;5-Chloro-3-methyl-1H-indole-2-carbaldehyde, AldrichCPR

Chemical Property of 5-Chloro-3-methyl-1H-indole-2-carbaldehyde

Chemical Property:

• Vapor Pressure: 6.56E-06mmHg at 25°C
• Refractive Index: 1.703
• Boiling Point: 377.8 °C at 760 mmHg
• Flash Point: 182.3 °C
• PSA: 32.86000
• Density: 1.365 g/cm³
• LogP: 2.94220
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 193.0294416
• Heavy Atom Count: 13
• Complexity: 209

Purity/Quality:

97% ^*data from raw suppliers

5-Chloro-3-methyl-1H-indole-2-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NC2=C1C=C(C=C2)Cl)C=O

Technology Process of 5-Chloro-3-methyl-1H-indole-2-carbaldehyde

There total 7 articles about 5-Chloro-3-methyl-1H-indole-2-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:

Togni's reagent (887144-97-0) + 1-(tert-butyl) 2-ethyl 5-chloro-1H-indole-1,2-dicarboxylate (1100052-75-2) → 5-chloro-3-methyl-1H-indole-2-carbaldehyde (40731-16-6)

Guidance literature:

1-(tert-butyl) 2-ethyl 5-chloro-1H-indole-1,2-dicarboxylate; With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; bis(pinacol)diborane; 4,4'-di-tert-butyl-2,2'-bipyridine; In tetrahydrofuran; at 80 ℃; for 24h; Inert atmosphere;

Togni's reagent; With 1,10-Phenanthroline; copper(I) thiophene-2-carboxylate; lithium hydroxide monohydrate; In dichloromethane; at 45 ℃; for 7h; Further stages; Inert atmosphere;

DOI:10.1021/acs.joc.8b00100

Reference yield:

ethyl 2-[2-(4-chlorophenyl)hydrazinylidene]butanoate (77373-59-2) → 5-chloro-3-methyl-1H-indole-2-carbaldehyde (40731-16-6)

Guidance literature:

Multi-step reaction with 3 steps

1: dry HCl / ethanol

2: 63 percent / LiAlH₄ / tetrahydrofuran

3: MnO₂

With hydrogenchloride; manganese(IV) oxide; lithium aluminium tetrahydride; In tetrahydrofuran; ethanol;

Reference yield:

4-chloro-aniline (106-47-8) → 5-chloro-3-methyl-1H-indole-2-carbaldehyde (40731-16-6)

Guidance literature:

Multi-step reaction with 4 steps

1: Japp-Klingemann's procedure

2: dry HCl / ethanol

3: 63 percent / LiAlH₄ / tetrahydrofuran

4: MnO₂

With hydrogenchloride; manganese(IV) oxide; lithium aluminium tetrahydride; In tetrahydrofuran; ethanol;

upstream raw materials:

(5-Chloro-3-methyl-1H-indol-2-yl)-methanol

ethyl 2-[2-(4-chlorophenyl)hydrazinylidene]butanoate

4-chloro-aniline

5-chloro-3-methyl-1H-indole-2-carboxylic acid ethyl ester

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