1-Benzyl-3-(chloromethyl)-1H-indazole

Base Information

• Chemical Name: 1-Benzyl-3-(chloromethyl)-1H-indazole
• CAS No.: 131427-22-0
• Molecular Formula: C₁₅H₁₃ClN₂
• Molecular Weight: 256.735
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00693239
• Wikidata: Q82622274
• Mol file: 131427-22-0.mol

Synonyms:1-Benzyl-3-(chloromethyl)-1H-indazole;131427-22-0;MFCD20134218;SCHEMBL928072;1-benzyl-3-chloromethylindazole;DTXSID00693239;WUUJVTQUZJCUSE-UHFFFAOYSA-N;1-benzyl-3-(chloromethyl)indazole;1-benzyl-3-chloromethyl-1H-indazole;AKOS022180795;SB16312;AS-32532;SY016298;CS-0444511;FT-0757774;1H-Indazole, 3-(chloromethyl)-1-(phenylmethyl)-;A888487

Chemical Property of 1-Benzyl-3-(chloromethyl)-1H-indazole

Chemical Property:

• Boiling Point: 431.2±33.0 °C(Predicted)
• PKA: 0.77±0.50(Predicted)
• PSA: 17.82000
• Density: 1.20±0.1 g/cm3(Predicted)
• LogP: 3.82340
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 256.0767261
• Heavy Atom Count: 18
• Complexity: 265

Purity/Quality:

97% ^*data from raw suppliers

1-benzyl-3-(chloromethyl)-1H-indazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)CCl

Technology Process of 1-Benzyl-3-(chloromethyl)-1H-indazole

There total 7 articles about 1-Benzyl-3-(chloromethyl)-1H-indazole 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: 91.0%

(1-Benzyl-1H-indazol-3-yl)-methanol (131427-21-9) → 1-benzyl-3-chloromethyl-1H-indazole (131427-22-0)

Guidance literature:

(1-Benzyl-1H-indazol-3-yl)-methanol; With hydrogenchloride; In water; toluene; at 90 ℃; for 2h;

With sodium hydrogencarbonate; In toluene;

Reference yield:

A-CH2-W + (1-Benzyl-1H-indazol-3-yl)-methanol (131427-21-9) → 1-benzyl-3-chloromethyl-1H-indazole (131427-22-0)

Guidance literature:

With thionyl chloride; In toluene;

Reference yield:

benzyl bromide (100-39-0) → 1-benzyl-3-chloromethyl-1H-indazole (131427-22-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: potassium tert-butylate / toluene / 0.5 h / 20 °C / Inert atmosphere

1.2: 4.5 h / 20 °C

2.1: isopropylmagnesium chloride / tetrahydrofuran / 7 h / -10 °C / Inert atmosphere

2.2: 0 °C

3.1: hydrogenchloride / toluene; water / 2 h / 90 °C

With hydrogenchloride; potassium tert-butylate; isopropylmagnesium chloride; In tetrahydrofuran; water; toluene;

upstream raw materials:

(1-Benzyl-1H-indazol-3-yl)-methanol

benzyl bromide

3-bromo-1H-indazole

N-benzyl-3-iodo-1H-indazole