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Cas Database |
| Name |
1,1-Dinitroethane |
EINECS | N/A |
| CAS No. | 600-40-8 | Density | 1.372g/cm3 |
| PSA | 91.64000 | LogP | 0.93220 |
| Solubility | N/A | Melting Point |
39.5°C (estimate) |
| Formula | C2H4N2O4 | Boiling Point | 185.5°Cat760mmHg |
| Molecular Weight | 120.065 | Flash Point | 79°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | A poison by intraperitoneal route. An unstable solid forbidden for transport. When heated to decomposition it emits toxic vapors of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,1-dinitro-ethane;Ethane, 1,1-dinitro-;Ethane,1,1-dinitro;1,1-Dinitro-aethan;gem-dinitroethane;aci-Dinitroaethan; |
Article Data | 44 |
1,1-Dinitroethane Synthetic route
| Conditions | Yield |
|---|---|
| With sodium thiophenolate In N,N-dimethyl-formamide Irradiation; | 89% |
| With ethanol; hydrazine |
| Conditions | Yield |
|---|---|
| 15-crown-5 at 20℃; Yield given; | A n/a B 79% |
| 15-crown-5 at 20℃; Yields of byproduct given; | A n/a B 79% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium persulfate; potassium hexacyanoferrate(III); sodium nitrite In dichloromethane at 25℃; for 1h; | 60% |
| at 37℃; for 8h; 2-nitropropane oxidase; | |
| With sodium hydroxide; sodium nitrite In dichloromethane; water at 8 - 10℃; Electrochemical reaction; | 35 % Turnov. |
- 2517-91-1
1,1-dinitroethane potassium salt
A
- 600-40-8
1,1-dinitroethane
B
- 2972-95-4
1-chloro-1,1-dinitro-ethane
C
- 595-86-8
1,1,1-trinitroethane
D
- 64-19-7
acetic acid
| Conditions | Yield |
|---|---|
| With xenon difluoride; water; dinitrogen tetraoxide In dichloromethane for 8h; Ambient temperature; Further byproducts given; | A 56.1% B 12.1 % Chromat. C 22.0 % Chromat. D 2.3 % Chromat. |
| With xenon difluoride; water; dinitrogen tetraoxide In dichloromethane for 8h; Ambient temperature; Further byproducts given; | A 56.1 % Chromat. B 12.1 % Chromat. C 22% D 2.3 % Chromat. |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In dichloromethane at 20℃; for 1h; | 36% |
- 78743-51-8
phenyl 1,1-dinitroethyl selenide
- 600-40-8
1,1-dinitroethane
| Conditions | Yield |
|---|---|
| With hydrogenchloride In dichloromethane at 20℃; for 1h; Product distribution; | 36% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; ammonium persulfate; sodium nitrite In water at 0 - 10℃; for 1h; | A 35% B 15% |
- 37771-53-2
1,1-Dinitroethyl-phenyl-sulfid
- 600-40-8
1,1-dinitroethane
| Conditions | Yield |
|---|---|
| With hydrogenchloride In dichloromethane at 20℃; for 1h; Product distribution; | 28% |
- 600-40-8
1,1-dinitroethane
| Conditions | Yield |
|---|---|
| With sulfuric acid; HO5S(1-)*K(1+); dihydrogen peroxide In water at -10 - 20℃; | 11% |
1,1-Dinitroethane Chemical Properties
Product Name: 1,1-Dinitroethane
CAS Registry Number: 600-40-8
Synonyms: 1,1-Dinitroethane ; 4-01-00-00174 (Beilstein Handbook Reference) ; BRN 1758537 ; NSC 16150
Systematic Name: Ethane, 1,1-dinitro-
IUPAC Name: 1,1-Dinitroethane
Molecular Weight: 120.06416 [g/mol]
Molecular Formula: C2H4N2O4
XLogP3-AA: 0.5
H-Bond Acceptor: 4
Surface Tension: 44.6 dyne/cm
Density: 1.372 g/cm3
Flash Point: 79 °C
Enthalpy of Vaporization: 42.17 kJ/mol
Boiling Point: 185.5 °C at 760 mmHg
Vapour Pressure: 0.695 mmHg at 25°C
Following is the molecular structure of 1,1-Dinitroethane (CAS NO.600-40-8) is:
1,1-Dinitroethane Toxicity Data With Reference
| 1. | ipr-mus LD50:250 mg/kg | KHFZAN Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. 10 (6)(1976),53. |
1,1-Dinitroethane Safety Profile
A poison by intraperitoneal route. An unstable solid forbidden for transport. When heated to decomposition it emits toxic vapors of NOx.
1,1-Dinitroethane Standards and Recommendations
DOT Classification: Forbidden
1,1-Dinitroethane Specification
Descriptors computed from structure, you can know some information about 1,1-Dinitroethane (CAS NO.600-40-8) :
Canonical SMILES: CC([N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3
InChIKey: LKKHEZBRRGJBGH-UHFFFAOYSA-N
Exact Mass: 120.017107
MonoIsotopic Mass: 120.017107
Topological Polar Surface Area: 86.3
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