5-Bromo-5-nitro-1,3-dioxane

Base Information

• Chemical Name: 5-Bromo-5-nitro-1,3-dioxane
• CAS No.: 30007-47-7
• Molecular Formula: C4H6BrNO4
• Molecular Weight: 212
• Hs Code.: 29329990
• European Community (EC) Number: 250-001-7
• UNII: U184I9QBNM
• DSSTox Substance ID: DTXSID1044560
• Nikkaji Number: J42.109J
• Wikipedia: Bronidox
• Wikidata: Q4973879
• ChEMBL ID: CHEMBL3185787
• Mol file: 30007-47-7.mol

Synonyms:5-bromo-5-nitro-1,3-dioxane;bronidox

Chemical Property of 5-Bromo-5-nitro-1,3-dioxane

Chemical Property:

• Appearance/Colour: White crystalline powder
• Vapor Pressure: 0.00371mmHg at 25°C
• Melting Point: 60 °C
• Refractive Index: 1.532
• Boiling Point: 280.8 °C at 760 mmHg
• Flash Point: 123.6 °C
• PSA: 64.28000
• Density: 1.83 g/cm³
• LogP: 0.88180
• Storage Temp.: Refrigerator
• Water Solubility.: Soluble in water at 12.5mg/ml
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 210.94802
• Heavy Atom Count: 10
• Complexity: 139

Purity/Quality:

≥99% ^*data from raw suppliers

5-Bromo-5-nitro-1,3-dioxane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-38
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(COCO1)([N+](=O)[O-])Br
• Uses: 5-Bromo-5-nitro-1,3-dioxane is used as a stabilizer and preserving agent for biological molecules and solutions such as antibodies and antisera. Bronidox is used in a variety of rinse-off cosmetic. It can be used alone or in combination with methylisothiazolone.

Technology Process of 5-Bromo-5-nitro-1,3-dioxane

There total 4 articles about 5-Bromo-5-nitro-1,3-dioxane 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: 69.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-bromo-2-nitro-1,3-propanediol (52-51-7) → bronidox (30007-47-7)

Guidance literature:

With sulfuric acid; hydrogen bromide; In water; at 95 ℃; for 1h;

DOI:10.1021/jo800054p

Reference yield:

→ propylene glycol (57-55-6,63625-56-9) + bronidox (30007-47-7)

Guidance literature:

Reference yield:

5-nitro-1,3-dioxane sodium salt → bronidox (30007-47-7)

Guidance literature:

With bromine; In water; for 0.5h;

upstream raw materials:

formaldehyd

2-bromo-2-nitro-1,3-propanediol

Downstream raw materials:

2,3-dimethyl-2,3-dinitrobutane

5-nitro-5-(2-nitro-1-methylethyl)-1,3-dioxane

5-nitro-5-(5-nitro-1,3-dioxa-5-cyclohexyl)-1,3-dioxacyclohexane

5-(1,3-dioxa-5-cyclohexylidene)-1,3-dioxane