Bromchlorenone

Base Information

• Chemical Name: Bromchlorenone
• CAS No.: 5579-85-1
• Molecular Formula: C7H3 Br Cl N O2
• Molecular Weight: 248.463
• Hs Code.: 2934999090
• European Community (EC) Number: 226-967-0
• NSC Number: 24970
• UNII: A221572SK5
• DSSTox Substance ID: DTXSID70204356
• Nikkaji Number: J7.999E
• Wikidata: Q27273518
• NCI Thesaurus Code: C73154
• Metabolomics Workbench ID: 155661
• ChEMBL ID: CHEMBL1876589
• Mol file: 5579-85-1.mol

Synonyms:Bromchlorenone;5579-85-1;6-bromo-5-chlorobenzo[d]oxazol-2(3H)-one;Vinyzene;6-Bromo-5-chlorobenzoxazolone;Bromchlorenonum;NSC-24970;6-bromo-5-chloro-3H-1,3-benzoxazol-2-one;6-Bromo-5-chloro-2-benzoxazolinone;2(3H)-Benzoxazolone, 6-bromo-5-chloro-;Bromclorenona;Bromchlorenone [USAN:INN];NSC 24970;Bromchlorenonum [INN-Latin];Bromclorenona [INN-Spanish];2-BENZOXAZOLINONE, 6-BROMO-5-CHLORO-;C7H3BrClNO2;EINECS 226-967-0;BRN 0645274;MLS002639028;UNII-A221572SK5;WLN: T56 BMVOJ GE HG;NSC24970;A221572SK5;Bromchlorenone(USAN);Bromchlorenone (USAN/INN);BROMCHLORENONE [INN];Oprea1_775828;BROMCHLORENONE [USAN];C7-H3-Br-Cl-N-O2;SCHEMBL637478;CHEMBL1876589;DTXSID70204356;HMS3093B23;MFCD00047213;DS-3297;LS-42265;SMR001548484;3H-Benzooxazol-2-one, 6-bromo-5-chloro-;CS-0038236;2-Benzoxazolinone,6-bromo-5-chloro- (8CI);6-Bromo-5-chloro-1,3-benzoxazol-2(3H)-one;D03161;O11552;2(3H)-Benzoxazolone,6-bromo-5-chloro- (9CI);6-Bromo-5-chloro-1,3-benzoxazol-2(3H)-one #;A905550;SR-01000390597;SR-01000390597-1;Q27273518

Chemical Property of Bromchlorenone

Chemical Property:

• Melting Point: 204.5°C
• Refractive Index: 1.6110 (estimate)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 46.00000
• Density: 1.907g/cm³
• LogP: 2.53700
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 246.90357
• Heavy Atom Count: 12
• Complexity: 214

Purity/Quality:

99%, ^*data from raw suppliers

6-Bromo-5-chlorobenzo[d]oxazol-2(3H)-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C2C(=CC(=C1Cl)Br)OC(=O)N2
• Uses: Anti-infective, topical.

Technology Process of Bromchlorenone

There total 9 articles about Bromchlorenone 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: 82.0%

2-amino-5-bromo-4-chlorophenol (40372-61-0) + 1,1'-carbonyldiimidazole (530-62-1) → 5,7-dibromo-6-hydroxy-2H-1,3-benzoxathiol-2-one (5579-85-1)

Guidance literature:

In tetrahydrofuran; at 80 ℃; for 3h;

Reference yield: 70.0%

5-chloro-2-benzoxazolinone (95-25-0) → 5,7-dibromo-6-hydroxy-2H-1,3-benzoxathiol-2-one (5579-85-1)

Guidance literature:

With N-Bromosuccinimide; In tert-butyl methyl ether; at 60 ℃; for 12h; Sealed tube;

DOI:10.1039/d1ob02000e

Reference yield:

zoxazolamine (61-80-3) → 5,7-dibromo-6-hydroxy-2H-1,3-benzoxathiol-2-one (5579-85-1)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂ / CHCl₃ / 10 - 15 °C

2: aq. HCl / Heating

With hydrogenchloride; bromine; In chloroform;

DOI:10.1002/jps.2600530518

upstream raw materials:

5-chloro-2-benzoxazolinone

6-bromo-5-chloro-benzooxazol-2-ylamine

zoxazolamine

2-amino-5-bromo-4-chlorophenol

Downstream raw materials:

3-(3-Phthalimidotrimethylen)-5-chlor-6-brom-2-benzoxazolinon

5-Chlor-6-brom-3-<1'-(2',3',4'-tri-O-benzoyl-β-D-ribopyranosyl)>-2-benzoxazolon

3-Allyl-5-chlor-6-brom.2-benzoxazolinon

3-(3-Chlorpropyl)-5-chlor-6-brom-2-benzoxazolinon

Refernces

• 1、 -. "3-(5-CHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID DERIVATIVES AS KMO INHIBITORS". Page/Page column 42. . Retrieved 2015/07/07.