1-Benzyl-4-chlorophthalazine

Base Information

• Chemical Name: 1-Benzyl-4-chlorophthalazine
• CAS No.: 40848-53-1
• Molecular Formula: C15H11 Cl N2
• Molecular Weight: 254.719
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30423324
• Wikidata: Q82235517
• Mol file: 40848-53-1.mol

Synonyms:1-benzyl-4-chlorophthalazine;40848-53-1;1-benzyl-4-chloropthalazine;1-Benzyl-4-chloro-phthalazine;SCHEMBL2310333;DTXSID30423324;COIJTZLLJUXFNV-UHFFFAOYSA-N;BBL009919;MFCD00172387;STK365150;AKOS000269089;AT15813;CS-0269914;1E-087;EN300-110819;A853760;Z1431321888

Chemical Property of 1-Benzyl-4-chlorophthalazine

Chemical Property:

• Vapor Pressure: 2.48E-08mmHg at 25°C
• Refractive Index: 1.661
• Boiling Point: 463.6°Cat760mmHg
• Flash Point: 266.5°C
• PSA: 25.78000
• Density: 1.265g/cm³
• LogP: 3.87400
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 254.0610761
• Heavy Atom Count: 18
• Complexity: 265

Purity/Quality:

97% ^*data from raw suppliers

1-BENZYL-4-CHLOROPHTHALAZINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2=NN=C(C3=CC=CC=C32)Cl
• Uses: 1-Benzyl-4-chlorophthalazine is used as pharmaceutical intermediate.

Technology Process of 1-Benzyl-4-chlorophthalazine

There total 7 articles about 1-Benzyl-4-chlorophthalazine 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: 99.0%

4-benzylphthalazin-1-ol (32003-14-8) → 1-benzyl-4-chlorophthalazine (40848-53-1)

Guidance literature:

With trichlorophosphate; In N,N-dimethyl-formamide; acetonitrile; at 20 - 90 ℃; for 3h;

DOI:10.1016/j.ejmech.2010.05.016

Reference yield:

3-hydroxy-2-phenyl-1H-inden-1-one (13031-53-3) → 1-benzyl-4-chlorophthalazine (40848-53-1)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrazine hydrate / 5 h / 100 °C

2: trichlorophosphate / acetonitrile / 3 h / 90 °C

With hydrazine hydrate; trichlorophosphate; In acetonitrile;

DOI:10.1016/j.cclet.2010.04.004

Reference yield:

methyl 2-(phenylethynyl)benzoate (33578-05-1) → 1-benzyl-4-chlorophthalazine (40848-53-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 65.1 percent / 80percent NH₂NH₂*H₂O / ethanol / 13 h / Heating

2: 66.7 percent / CuCl / dimethylformamide / 6.5 h / 150 °C

3: 46.3 percent / POCl₃ / 1 h / Heating

With hydrazine hydrate; copper(l) chloride; trichlorophosphate; In ethanol; N,N-dimethyl-formamide;

DOI:10.1007/BF00956093

upstream raw materials:

4-benzyl-2H-phthalazin-1-one

trichlorophosphate

methyl 2-(phenylethynyl)benzoate

2-amino-3-benzylideneisoindolin-1-one