2-Bromomethyl-3,1-benzoxazin-4-one

Base Information

• Chemical Name: 2-Bromomethyl-3,1-benzoxazin-4-one
• CAS No.: 43160-23-2
• Molecular Formula: C9H6BrNO2
• Molecular Weight: 240.0534
• DSSTox Substance ID: DTXSID30195751
• Nikkaji Number: J272.803F
• Wikidata: Q83068811
• Pharos Ligand ID: VWR62QJZB2KJ
• ChEMBL ID: CHEMBL439625
• Mol file: 43160-23-2.mol

Synonyms:2-bromomethyl-3,1-benzoxazin-4-one

Chemical Property of 2-Bromomethyl-3,1-benzoxazin-4-one

Chemical Property:

• Vapor Pressure: 0.000137mmHg at 25°C
• Boiling Point: 333.4°C at 760 mmHg
• Flash Point: 155.4°C
• Density: 1.69g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 238.95819
• Heavy Atom Count: 13
• Complexity: 252

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)OC(=N2)CBr

Technology Process of 2-Bromomethyl-3,1-benzoxazin-4-one

There total 3 articles about 2-Bromomethyl-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: 75.0%

2-(2-bromo-acetylamino)-benzoic acid (5979-85-1) → 2-Bromomethyl-4H-3,1-benzoxazin-4-ones (43160-23-2)

Guidance literature:

With acetic anhydride; for 1h; Heating;

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

Reference yield:

anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 2-Bromomethyl-4H-3,1-benzoxazin-4-ones (43160-23-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 98 percent / benzene / Heating

2: 75 percent / acetic anhydride / 1 h / Heating

With acetic anhydride; In benzene;

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

Reference yield:

→ 2-Bromomethyl-4H-3,1-benzoxazin-4-ones (43160-23-2)

Guidance literature:

Ester Ib;

DOI:10.1016/0045-2068(74)90029-7

upstream raw materials:

2-(2-bromo-acetylamino)-benzoic acid

anthranilic acid