2-(chloromethyl)-4H-3,1-benzoxazin-4-one

Base Information

• Chemical Name: 2-(chloromethyl)-4H-3,1-benzoxazin-4-one
• CAS No.: 98592-35-9
• Molecular Formula: C9H6 Cl N O2
• Molecular Weight: 195.605
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70366645
• Nikkaji Number: J2.534.849D
• Wikidata: Q82151965
• Mol file: 98592-35-9.mol

Synonyms:2-(chloromethyl)-4H-3,1-benzoxazin-4-one;98592-35-9;2-(chloromethyl)-3,1-benzoxazin-4-one;2-(chloromethyl)-4H-benzo[d][1,3]oxazin-4-one;SCHEMBL4408698;DTXSID70366645;AKOS008967656;FT-0690064;2-(Chloromethyl)-4H-3,1-benzooxazine-4-one;4h-3,1-benzoxazin-4-one,2-(chloromethyl)-;EN300-10048;A24800;4H-3,1-Benzoxazin-4-one,2-(chloromethyl)-(6CI,9CI);F2124-0738

Chemical Property of 2-(chloromethyl)-4H-3,1-benzoxazin-4-one

Chemical Property:

• Vapor Pressure: 0.000329mmHg at 25°C
• Boiling Point: 319.9°Cat760mmHg
• Flash Point: 147.3°C
• PSA: 43.10000
• Density: 1.41g/cm³
• LogP: 1.92680
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.0087061
• Heavy Atom Count: 13
• Complexity: 252

Purity/Quality:

97% ^*data from raw suppliers

2-(CHLOROMETHYL)-4H-3,1-BENZOXAZIN-4-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)OC(=N2)CCl
• Uses: 2-(Chloromethyl)-4H-3,1-benzoxazin-4-one is used as a reactant in the preparation of chloromethyl phenyldiazenylthioxodihydropyrimidinylquinazolinones for antimicrobial and antioxidant activity.

Technology Process of 2-(chloromethyl)-4H-3,1-benzoxazin-4-one

There total 4 articles about 2-(chloromethyl)-4H-3,1-benzoxazin-4-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: 100.0%

anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) + chloroacetyl chloride (79-04-9) → 2-(chloromethyl)-4H-benzo[d][1,3]oxazin-4-one (98592-35-9)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 2h; Product distribution / selectivity;

Reference yield: 93.0%

2-chloroacetamidobenzoic acid (14422-49-2) → 2-(chloromethyl)-4H-benzo[d][1,3]oxazin-4-one (98592-35-9)

Guidance literature:

With acetic anhydride; Reflux;

DOI:10.1002/jccs.200900062

Reference yield:

anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 2-(chloromethyl)-4H-benzo[d][1,3]oxazin-4-one (98592-35-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 97 percent / benzene / 2 h / Heating

2: 88 percent / acetic anhydride / 0.67 h / Heating

With acetic anhydride; In benzene;

DOI:10.1016/S0040-4020(01)80886-3

upstream raw materials:

2-chloroacetamidobenzoic acid

anthranilic acid

chloroacetyl chloride

Downstream raw materials:

2-chloromethyl-3-(2-ethoxyphenyl)quinazolin-4(3H)-one

2-(2-chloro-acetylamino)-N-p-tolyl-benzamide

2-Chloracetamido-benzoesaeure-(4-chlor-anilid)

2-Chloracetamido-benzoesaeure-(4-methoxy-anilid)