3-isocyanato-1H-indole

Base Information

• Chemical Name: 3-isocyanato-1H-indole
• CAS No.: 57778-78-6
• Molecular Formula: C9H6N2O
• Molecular Weight: 158.16
• Hs Code.: 2933990090
• European Community (EC) Number: 829-808-9
• DSSTox Substance ID: DTXSID50482099
• Mol file: 57778-78-6.mol

Synonyms:3-isocyanato-1H-indole;57778-78-6;3-indolyl isocyanate;SCHEMBL4042175;DTXSID50482099;3-Isocyanato-1H-indole, AldrichCPR;MFCD09864202;AKOS005171958;3-Isocyanato-1H-indole, Technical Grade;FT-0679542;C80026;EN300-238607;F2143-0204

Chemical Property of 3-isocyanato-1H-indole

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Melting Point: 52-53 °C
• Refractive Index: 1.642
• Boiling Point: 310.929°C at 760 mmHg
• PKA: 15.85±0.30(Predicted)
• Flash Point: 141.845°C
• PSA: 45.22000
• Density: 1.245g/cm³
• LogP: 2.13520
• Storage Temp.: Hygroscopic, Refrigerator, under inert atmosphere
• Solubility.: DMSO (Slightly)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 158.048012819
• Heavy Atom Count: 12
• Complexity: 211

Purity/Quality:

98%min ^*data from raw suppliers

3-Isocyanato-1H-indole,TechnicalGrade ^*data from reagent suppliers

Safty Information:

• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)N=C=O

Technology Process of 3-isocyanato-1H-indole

There total 1 articles about 3-isocyanato-1H-indole 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:

→ 3-isocyanato-1H-indole (57778-78-6)

Guidance literature:

Azid I, Δ;

DOI:10.1007/BF00470499

Reference yield: 79.0%

3-isocyanato-1H-indole (57778-78-6) + 4-aminoethylbenzene (589-16-2) → 1-(4-ethylphenyl)-3-(1H-indol-3-yl)urea (941987-60-6)

Guidance literature:

In N,N-dimethyl-formamide; for 2h;

Reference yield: 71.0%

4-hexylaniline (33228-45-4) + 3-isocyanato-1H-indole (57778-78-6) → C21H25N3O

Guidance literature:

In dichloromethane; for 1h;

Downstream raw materials:

1-(4-ethylphenyl)-3-(1H-indol-3-yl)urea