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| CAS No.: | 1124-33-0 |
|---|---|
| Name: | 4-Nitropyridine N-oxide |
| Molecular Structure: | |
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|
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| Formula: | C5H4N2O3 |
| Molecular Weight: | 140.098 |
| Synonyms: | 4-Nitropyridine1-oxide;4-Nitropyridine oxide;NSC 130895;NSC 5079;p-Nitropyridine N-oxide; |
| EINECS: | 214-395-4 |
| Density: | 1.43 g/cm3 |
| Melting Point: | 159-164 °C |
| Boiling Point: | 397.2 °C at 760 mmHg |
| Flash Point: | 194 °C |
| Solubility: | Insoluble in water |
| Appearance: | white to light yellow crystal |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25-36/37/38-40-23/24/25 |
| Safety: | 26-45-37/39-28A-36-22 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 71.28000 |
| LogP: | 1.54650 |
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Consensus Reports
Specification
The IUPAC name of 4-Nitropyridine-N-oxide is 4-nitro-1-oxidopyridin-1-ium. With the CAS registry number 1124-33-0 and EINECS 214-395-4, it is also named as Pyridine, 4-nitro-, 1-oxide. The product's categories are Pyridines; Pyridines, Pyrimidines, Purines and Pteredines; Pyridine; Pyridines Derivates; Heterocyclic Building Blocks. It is white to light yellow crystal which should be sealed in the container and stored in the cool and dry place. When heated to decomposition, it emits very toxic fumes of nitrogen oxides. Besides, people should ensure that the workplace has well-ventilated equipment.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.55; (4)ACD/LogD (pH 7.4): -0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.94; (8)ACD/KOC (pH 7.4): 11.94; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.93 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 33.5 cm3; (15)Molar Volume: 97.7 cm3; (16)Polarizability: 13.28×10-24 cm3; (17)Surface Tension: 65.1 dyne/cm; (18)Enthalpy of Vaporization: 62.23 kJ/mol; (19)Vapour Pressure: 3.7E-06 mmHg at 25°C; (20)Exact Mass: 140.022192; (21)MonoIsotopic Mass: 140.022192; (22)Topological Polar Surface Area: 71.3; (23)Heavy Atom Count: 10; (24)Complexity: 125.
Preparation of 4-Nitropyridine-N-oxide: It can be obtained by pyridine 1-oxide. This reaction needs reagent H2SO4 and HNO3 at temperature of 120 °C. The yield is 78%.
Uses of 4-Nitropyridine-N-oxide: It is used as intermediate. It also can react with methanol; sodium salt to get 4-methoxy-pyridine-1-oxide. This reaction needs solvent methanol by heating. The reaction time is 1 hours. The yield is 65%.
When you are using this chemical, please be cautious about it as the following:
It is not only toxic by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system And it has limited evidence of a carcinogenic effect. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:c1c[n+](ccc1[N+](=O)[O-])[O-]
2. InChI:InChI=1/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
3. InChIKey:RXKNNAKAVAHBNK-UHFFFAOYAT
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 8mg/kg (8mg/kg) | Journal of Wildlife Management. Vol. 29, Pg. 830, 1965. | |
| chicken | LDLo | oral | 23mg/kg (23mg/kg) | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 430, 1969. | |
| dog | LD50 | oral | 3916mg/kg (3916mg/kg) | Journal of Wildlife Management. Vol. 29, Pg. 830, 1965. | |
| guinea pig | LD50 | skin | > 1gm/kg (1000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0540929, |
| mouse | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | National Technical Information Service. Vol. OTS0540929, |
| mouse | LD50 | oral | 50mg/kg (50mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | National Technical Information Service. Vol. OTS0540929, |
| pig | LD50 | oral | 7208mg/kg (7208mg/kg) | Journal of Wildlife Management. Vol. 29, Pg. 830, 1965. | |
| pigeon | LD50 | oral | 20mg/kg (20mg/kg) | Journal of Wildlife Management. Vol. 29, Pg. 830, 1965. | |
| rabbit | LDLo | skin | 360mg/kg (360mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS LUNGS, THORAX, OR RESPIRATION: DYSPNEA | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 430, 1969. |
| rat | LD50 | intraperitoneal | 25mg/kg (25mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | National Technical Information Service. Vol. OTS0540929, |
| rat | LD50 | oral | 107mg/kg (107mg/kg) | Journal of Wildlife Management. Vol. 29, Pg. 830, 1965. |