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| CAS No.: | 17043-94-6 |
|---|---|
| Name: | PYRIMIDINE N-OXIDE, 97% |
| Molecular Structure: | |
|
|
|
| Formula: | C4H4N2O |
| Molecular Weight: | 96.0886 |
| Synonyms: | PYRIMIDINE N-OXIDE, 97%;Pyrimidine, 1-oxide (6CI,7CI,8CI,9CI);Pyrimidine-1-oxide |
| Density: | 1.19 g/cm3 |
| Melting Point: | 90-94 °C |
| Boiling Point: | 241.6 °C at 760 mmHg |
| Flash Point: | 99.9 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36 |
| Safety: | 26 |
| Transport Information: | UN 3335 |
| PSA: | 38.35000 |
| LogP: | 0.51010 |
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Specification
The Pyrimidine N-oxide, with the CAS registry number 17043-94-6, belongs to the product category of Pyrimidine. This chemical's molecular formula is C4H4N2O and molecular weight is 96.08736. Its systematic name is called pyrimidine 1-oxide.
Physical properties of Pyrimidine N-oxide: (1)ACD/LogP: -1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.89; (4)ACD/LogD (pH 7.4): -1.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.23; (8)ACD/KOC (pH 7.4): 2.23; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 26.28 cm3; (14)Molar Volume: 80.7 cm3; (15)Surface Tension: 49 dyne/cm; (16)Density: 1.19 g/cm3; (17)Flash Point: 99.9 °C; (18)Enthalpy of Vaporization: 45.91 kJ/mol; (19)Boiling Point: 241.6 °C at 760 mmHg; (20)Vapour Pressure: 0.0553 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful if swallowed. In addition, it is irritating to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][n+]1cccnc1
(2)InChI: InChI=1/C4H4N2O/c7-6-3-1-2-5-4-6/h1-4H
(3)InChIKey: OQZGLXOADHKTDN-UHFFFAOYAP