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Cas Database |
| Name |
5-Bromo-5-nitro-1,3-dioxane |
EINECS | 250-001-7 |
| CAS No. | 30007-47-7 | Density | 1.83 g/cm3 |
| PSA | 64.28000 | LogP | 0.88180 |
| Solubility | Soluble in water at 12.5mg/ml | Melting Point |
60 °C |
| Formula | C4H6BrNO4 | Boiling Point | 280.8 °C at 760 mmHg |
| Molecular Weight | 212 | Flash Point | 123.6 °C |
| Transport Information | N/A | Appearance | White crystalline powder |
| Safety | 36 | Risk Codes | 22-38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
m-Dioxane,5-bromo-5-nitro- (8CI);1,3-Dioxane, 5-bromo-5-nitro-;BRN 4668673;UNII-U184I9QBNM; |
Article Data | 5 |
5-Bromo-5-nitro-1,3-dioxane Synthetic route
| Conditions | Yield |
|---|---|
| With sulfuric acid; hydrogen bromide In water at 95℃; for 1h; | 69% |
- 30007-47-7
bronidox
| Conditions | Yield |
|---|---|
| With bromine In water for 0.5h; |
- 30007-47-7
bronidox
- 811-51-8
sodium thioethylate
A
- 110-81-6
Diethyl disulfide
B
- 86251-74-3
5-nitro-5-(5-nitro-1,3-dioxa-5-cyclohexyl)-1,3-dioxacyclohexane
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide for 3h; Ambient temperature; | A 95% B 90% |
- 30007-47-7
bronidox
- 86251-74-3
5-nitro-5-(5-nitro-1,3-dioxa-5-cyclohexyl)-1,3-dioxacyclohexane
| Conditions | Yield |
|---|---|
| With sodium ionolate In dimethyl sulfoxide at 20℃; for 2h; | 90% |
- 30007-47-7
bronidox
- 86251-74-3
5-nitro-5-(5-nitro-1,3-dioxa-5-cyclohexyl)-1,3-dioxacyclohexane
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 20℃; for 4h; | 82% |
- 3958-63-2
lithium 2-nitropropane
- 30007-47-7
bronidox
A
- 3964-18-9
2,3-dimethyl-2,3-dinitrobutane
B
- 91173-72-7
5-nitro-5-(2-nitro-1-methylethyl)-1,3-dioxane
C
- 86251-74-3
5-nitro-5-(5-nitro-1,3-dioxa-5-cyclohexyl)-1,3-dioxacyclohexane
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 20℃; for 3h; | A n/a B 80% C 15% D n/a |
| In dimethyl sulfoxide at 20℃; for 3h; Yields of byproduct given; | A 40% B n/a C n/a D n/a |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; N,N,N',N'',N'''-pentamethyldiethylenetriamine; tetrabutylammomium bromide In toluene at 40℃; for 20h; Inert atmosphere; | 79% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; N,N,N',N'',N'''-pentamethyldiethylenetriamine; tetrabutylammomium bromide In toluene at 40℃; for 20h; Inert atmosphere; | 76% |
- 30007-47-7
bronidox
A
- 86251-75-4
5-(1,3-dioxa-5-cyclohexylidene)-1,3-dioxane
B
- 86251-74-3
5-nitro-5-(5-nitro-1,3-dioxa-5-cyclohexyl)-1,3-dioxacyclohexane
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 20℃; for 4h; | A 70% B 20% |
| In dimethyl sulfoxide at 20℃; for 1.5h; Product distribution; Mechanism; Irradiation; other ratio of educts, without and with the presence of radical inhibitors, with or without UV irradiation, other time; | A 25% B 55% |
| Conditions | Yield |
|---|---|
| With indium(III) bromide; silver carbonate In 1,4-dioxane at 120℃; for 12h; Schlenk technique; Inert atmosphere; regioselective reaction; | 70% |
5-Bromo-5-nitro-1,3-dioxane Chemical Properties
CAS: 30007-47-7
Molecular Formula: C4H6BrNO4
Molecular Weight: 212
IUPAC Name: 5-bromo-5-nitro-1,3-dioxane
Molecular structure:
EINECS: 250-001-7
H bond acceptors: 5
H bond donors: 0
Freely Rotating Bonds: 1
Polar Surface Area: 64.28 Å2
Melting point: 60°C
Storage temp: Refrigerator
Index of Refraction: 1.532
Molar Refractivity: 35.77 cm3
Molar Volume: 115.3 cm3
Polarizability: 14.18 10-24cm3
Surface Tension: 51.6 dyne/cm
Density: 1.83 g/cm3
Flash Point: 123.6 °C
Enthalpy of Vaporization: 51.95 kJ/mol
Boiling Point: 280.8 °C at 760 mmHg
Vapour Pressure: 0.00371 mmHg at 25°C
InChI
InChI=1/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2
Smiles
C1([N+](=O)[O-])(COCOC1)Br
Classification Code: Skin / Eye Irritant
5-Bromo-5-nitro-1,3-dioxane Uses
5-Bromo-5-nitro-1,3-dioxane (CAS NO.30007-47-7) is commonly used for the preparation of cosmetics, paints, etc.
5-Bromo-5-nitro-1,3-dioxane Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 590mg/kg (590mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Fette, Seifen, Anstrichmittel. Vol. 78, Pg. 269, 1976. |
| rabbit | LDLo | subcutaneous | 500mg/kg (500mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Fette, Seifen, Anstrichmittel. Vol. 78, Pg. 269, 1976. |
| rat | LD50 | intraperitoneal | 31mg/kg (31mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Fette, Seifen, Anstrichmittel. Vol. 78, Pg. 269, 1976. |
| rat | LD50 | oral | 455mg/kg (455mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Fette, Seifen, Anstrichmittel. Vol. 78, Pg. 269, 1976. |
5-Bromo-5-nitro-1,3-dioxane Consensus Reports
Reported in EPA TSCA Inventory.
5-Bromo-5-nitro-1,3-dioxane Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. A skin irritant. When heated to decomposition it emits very toxic fumes of Br− and NOx.
Hazard Codes: 
Xn
Risk Statements: 22-38
R22:Harmful if swallowed.
R38:Irritating to skin.
Safety Statements: 36
S36:Wear suitable protective clothing.
RIDADR: 1759
WGK Germany: 3
5-Bromo-5-nitro-1,3-dioxane Specification
5-Bromo-5-nitro-1,3-dioxane (CAS NO.30007-47-7) can be also called as Bronidox; Bronidox l ; 3-Dioxane,5-bromo-5-nitro-1 ; 5-Brom-5-nitro-1,3-dioxan ; 5-bromo-5-nitro-3-dioxane ; 5-Bromo-5-Nitro-1,3-Dioxame and so on. 5-Bromo-5-nitro-1,3-dioxane (CAS NO.30007-47-7) is commonly in the form of white crystal powder.
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