6-Chloro-2-(chloromethyl)-4-phenylquinazoline 3-oxide

Base Information

• Chemical Name: 6-Chloro-2-(chloromethyl)-4-phenylquinazoline 3-oxide
• CAS No.: 5958-24-7
• Molecular Formula: C15H10Cl2N2O
• Molecular Weight: 305.163
• European Community (EC) Number: 620-225-3
• UNII: QNG87K5614
• DSSTox Substance ID: DTXSID00208241
• Nikkaji Number: J301.813J
• Wikidata: Q27287367
• Mol file: 5958-24-7.mol

Synonyms:2-chloromethyl-4-phenyl-6-chloroquinazoline-3-oxide;CMPCQO

Chemical Property of 6-Chloro-2-(chloromethyl)-4-phenylquinazoline 3-oxide

Chemical Property:

• Vapor Pressure: 1.77E-09mmHg at 25°C
• Refractive Index: 1.658
• Boiling Point: 495.6 °C at 760 mmHg
• Flash Point: 253.5 °C
• PSA: 38.35000
• Density: 1.38 g/cm³
• LogP: 4.72250
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 304.0170183
• Heavy Atom Count: 20
• Complexity: 325

Purity/Quality:

99.9% ^*data from raw suppliers

6-Chloro-2-(chloromethyl)-4-phenyl-quinazoline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=[N+](C(=NC3=C2C=C(C=C3)Cl)CCl)[O-]
• Uses: Chlordiazepoxide (C327050) derivative.

Technology Process of 6-Chloro-2-(chloromethyl)-4-phenylquinazoline 3-oxide

There total 3 articles about 6-Chloro-2-(chloromethyl)-4-phenylquinazoline 3-oxide 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%

chloroacetyl chloride (79-04-9) + 2-amino-5-chlorobenzophenone oxime (18097-52-4) → 6-chloro-2-chloromethyl-4-phenylquinazoline-3-oxide (5958-24-7)

Guidance literature:

In acetic acid; at 50 ℃; for 0.166667h;

DOI:10.1002/ardp.19943270204

Reference yield:

5-chloro-2-aminobenzophenone (719-59-5) → 6-chloro-2-chloromethyl-4-phenylquinazoline-3-oxide (5958-24-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 89 percent / NH₂OH*HCl / aq. ethanol / 10 h / Heating

2: 74 percent / acetic acid / 0.17 h / 50 °C

With hydroxylamine hydrochloride; In ethanol; acetic acid;

DOI:10.1002/ardp.19943270204

Reference yield:

→ 6-chloro-2-chloromethyl-4-phenylquinazoline-3-oxide (5958-24-7)

Guidance literature:

2-Amino-5-chlor-benzophenon-α-oxim, Chloracetylchlorid;

DOI:10.1021/ja01487a058

upstream raw materials:

chloroacetyl chloride

2-amino-5-chlorobenzophenone oxime

5-chloro-2-aminobenzophenone

Downstream raw materials:

7-chloro-alpha-(hydroxyimino)-N,N-dimethyl-5-phenyl-3H-1,4-benzodiazepine-2-acetamide 4-oxide

<7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-ylidene>-N,N-dimethylacetamide

N-Demethylchlordiazepoxide

6-Chlor-4-phenyl-2-(phenylamino)methyl-chinazolin-3-oxid

Refernces

• 1、 -. "Process for preparing 6-chloro-2-chloromethyl-4-phenylquinazoline-3-oxide and intermediates therefor". . . Retrieved 2008/06/13.