1-(1H-indazol-3-yl)ethanone

Base Information

• Chemical Name: 1-(1H-indazol-3-yl)ethanone
• CAS No.: 4498-72-0
• Molecular Formula: C9H8N2O
• Molecular Weight: 160.175
• Hs Code.: 2933990090
• European Community (EC) Number: 675-024-3
• DSSTox Substance ID: DTXSID20576833
• Nikkaji Number: J80.847D
• Wikidata: Q82466703
• Mol file: 4498-72-0.mol

Synonyms:1-(1H-indazol-3-yl)ethanone;4498-72-0;3-Acetylindazole;1-(1H-indazol-3-yl)ethan-1-one;1-(1h-indazol-3-yl)-ethanone;MFCD08234921;Ethanone, 1-(1H-indazol-3-yl)-;Acetylindazol;acetyl indazole;3-acetyl indazole;SCHEMBL217086;1-(1H-Indazole-3-Yl)Ethanone;DTXSID20576833;BJEQUPDOOXOTLG-UHFFFAOYSA-N;AKOS006287659;CS-W006825;DS-1561;FS-2176;SB16377;AM803924;SY101338;1-(1H-Indazol-3-yl)-ethanone, AldrichCPR;A7114;Ethanone, 1-(1H-Indazol-3-Yl)- (9CI);EN300-200541;3-ACETYLINDAZOLE;Z1198176576

Chemical Property of 1-(1H-indazol-3-yl)ethanone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 182 °C
• Refractive Index: 1.658
• Boiling Point: 348.843 °C at 760 mmHg
• PKA: 11.87±0.40(Predicted)
• Flash Point: 168.831 °C
• PSA: 45.75000
• Density: 1.265 g/cm³
• LogP: 1.76550
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 160.063662883
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

98%min ^*data from raw suppliers

1-(1H-Indazol-3-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=NNC2=CC=CC=C21

Technology Process of 1-(1H-indazol-3-yl)ethanone

There total 3 articles about 1-(1H-indazol-3-yl)ethanone 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: 37.0%

3-Methylindole (83-34-1) → 1-(1H-indazol-3-yl)ethanone (4498-72-0)

Guidance literature:

With hydrogenchloride; water; sodium nitrite; In N,N-dimethyl-formamide; at 0 - 50 ℃; for 50h; Inert atmosphere;

DOI:10.1039/c8ra01546e

Reference yield:

C11H11N5O → 4-methylcinnoline (14722-38-4) + 1-(1H-indazol-3-yl)ethanone (4498-72-0)

Guidance literature:

at 249.89 ℃; for 0.25h; under 0.0450045 Torr; Further Variations:; Temperatures; Kinetics;

DOI:10.1002/jhet.5570440135

Reference yield:

methyl magnesium iodide (917-64-6) + indazole-3-carbonitrile (50264-88-5) → 1-(1H-indazol-3-yl)ethanone (4498-72-0)

Guidance literature:

With diethyl ether; Behandeln des Reaktionsprodukts mit verd. Salzsaeure;

upstream raw materials:

methyl magnesium iodide

indazole-3-carbonitrile

3-Methylindole

Downstream raw materials:

C₂₀H₁₉N₅O

C₁₉H₁₇N₅O

C₁₉H₁₇N₅O

C₁₉H₁₆N₆O₂

Refernces

• 1、 El-Dusouqui, Osman M. E.,Abdelkhalik, Mervat M.,Al-Etaibi, Alya M.,Dib, Hicham H.,Al-Awadi, Nouria A.. "Flash vacuum pyrolysis of 1-azolyl-1-phenylhydrazono-2-propanones". . p. 219 - 222. Retrieved 2008/03/27.