5-bromo-5-nitro-1,3-dioxane

• ChemBase ID: 87184
• Molecular Formular: C4H6BrNO4
• Molecular Mass: 211.99874
• Monoisotopic Mass: 210.94801968
• SMILES: O1CC(COC1)(Br)[N+](=O)[O-]
• Canonical SMILES: BrC1(COCOC1)[N+](=O)[O-]
• InChI: InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2
• InChIKey: XVBRCOKDZVQYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-5-nitro-1,3-dioxane
• IUPAC Traditional name: bronidox
• Synonyms: 5-Bromo-5-nitro-1,3-dioxane 98%; 5-Bromo-5-nitro-1,3-dioxane; 5-Bromo-5-nitro-m-dioxane; Bronidox; 5-Bromo-5-nitro-1,3-dioxane; 5-溴-5-硝基-1,3-二恶烷

Database IDs

• CAS Number: 30007-47-7
• EC Number: 250-001-7
• MDL Number: MFCD00101855
• PubChem SID: 24892094; 162074300
• PubChem CID: 1807
• Chemspider ID: 1741
• Unique Ingredient Identifier: U184I9QBNM
• Wikipedia Title: Bronidox

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0392845
• LogD (pH = 7.4): 1.0392845
• Log P: 1.0392845
• Molar Refractivity: 34.0026 cm^3
• Polarizability: 14.016973 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: White crystalline powder
• Melting Point: 58-60 °C; 60 °C; 58.5-62 °C

Safety Information

• RTECS: JG9650000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38; R22 R38
• Safety Statements: 36; S36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Toxic
• LD50: 590 mg/kg (mouse, oral); 455 mg/kg (rat, oral); 31 mg/kg (rat, ipr.); 2500 μg (mouse, skin); 2500 μg (rat, skin)
• GHS Hazard statements: H302-H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%; ≥99.0% (HPLC); 95+%
• Grade: analytical standard, for environmental analysis
• Impurities: ≤0.5% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C4H6BrNO4

DETAILS

Sigma Aldrich - B8791

Biochem/physiol Actions
Antibacterial agent that is also very effective against yeast and fungi.