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30007-47-7 molecular structure
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5-bromo-5-nitro-1,3-dioxane

ChemBase ID: 87184
Molecular Formular: C4H6BrNO4
Molecular Mass: 211.99874
Monoisotopic Mass: 210.94801968
SMILES and InChIs

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

Cite this record

CBID:87184 http://www.chembase.cn/molecule-87184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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-m-dioxane
5-Bromo-5-nitro-1,3-dioxane
5-Bromo-5-nitro-1,3-dioxane
Bronidox
5-溴-5-硝基-1,3-二恶烷
CAS Number
30007-47-7
EC Number
250-001-7
MDL Number
MFCD00101855
PubChem SID
162074300
24892094
PubChem CID
1807
Chemspider ID
1741
Unique Ingredient Identifier
U184I9QBNM
Wikipedia Title
Bronidox

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0392845  LogD (pH = 7.4) 1.0392845 
Log P 1.0392845  Molar Refractivity 34.0026 cm3
Polarizability 14.016973 Å3 Polar Surface Area 61.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
insoluble in water expand Show data source
Apperance
White crystalline powder expand Show data source
Melting Point
58-60 °C expand Show data source
60 °C
58.5-62 °C
expand Show data source
RTECS
JG9650000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-38 expand Show data source
R22 R38 expand Show data source
Safety Statements
36 expand Show data source
S36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
Toxic expand Show data source
LD50
590 mg/kg (mouse, oral)
455 mg/kg (rat, oral)
31 mg/kg (rat, ipr.)
2500 μg (mouse, skin)
2500 μg (rat, skin)
expand Show data source
GHS Hazard statements
H302-H315 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% expand Show data source
≥99.0% (HPLC) expand Show data source
95+% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Impurities
≤0.5% water expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C4H6BrNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich Wikipedia Wikipedia
Sigma Aldrich - B8791 external link
Biochem/physiol Actions
Antibacterial agent that is also very effective against yeast and fungi.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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