3a-Chloro-2,3a,4,5,6,7-hexahydro-3h-indazol-3-one

Base Information

• Chemical Name: 3a-Chloro-2,3a,4,5,6,7-hexahydro-3h-indazol-3-one
• CAS No.: 19462-59-0
• Molecular Formula: C7H9ClN2O
• Molecular Weight: 172.6122
• NSC Number: 131075
• DSSTox Substance ID: DTXSID60299498

Synonyms:19462-59-0;3a-chloro-2,3a,4,5,6,7-hexahydro-3h-indazol-3-one;NSC131075;DTXSID60299498;NSC-131075

Chemical Property of 3a-Chloro-2,3a,4,5,6,7-hexahydro-3h-indazol-3-one

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.57g/cm³
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 172.0403406
• Heavy Atom Count: 11
• Complexity: 239

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2(C(=NNC2=O)C1)Cl

Technology Process of 3a-Chloro-2,3a,4,5,6,7-hexahydro-3h-indazol-3-one

There total 3 articles about 3a-Chloro-2,3a,4,5,6,7-hexahydro-3h-indazol-3-one 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: 74.0%

3,4-tetramethylene-2-pyrazolin-5-one (1587-09-3) → 3,4-tetramethylene-4-chloro-2-pyrazolin-5-one (19462-59-0)

Guidance literature:

With hydrogenchloride; dihydrogen peroxide; Ambient temperature;

DOI:10.1002/prac.19943360114

Reference yield:

4,5,6,7-tetrahydro-1H-indazol-3(2H)-one (4344-73-4) → 3,4-tetramethylene-4-chloro-2-pyrazolin-5-one (19462-59-0)

Guidance literature:

With chlorine; acetic acid; anschliessend mit H₂O;

Reference yield:

→ 3,4-tetramethylene-4-chloro-2-pyrazolin-5-one (19462-59-0)

Guidance literature:

3,4-Tetramethylen-2-pyrazolin-5-on, Cl2 (UV-Licht);

DOI:10.1021/jo01258a041

upstream raw materials:

4,5,6,7-tetrahydro-1H-indazol-3(2H)-one

3,4-tetramethylene-2-pyrazolin-5-one

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