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| CAS No.: | 7216-42-4 |
|---|---|
| Name: | 4-PYRIDINECARBOXALDEHYDE N-OXIDE |
| Molecular Structure: | |
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| Formula: | C6H5NO2 |
| Molecular Weight: | 123.111 |
| Synonyms: | Isonicotinaldehyde,1-oxide (6CI,7CI,8CI);1-Oxy-4-pyridinecarboxaldehyde;4-FormylpyridineN-oxide;4-Pyridinecarboxaldehyde N-oxide;N-Oxopyridine-4-carboxaldehyde;Pyridine-4-aldehyde N-oxide; |
| EINECS: | 230-602-0 |
| Density: | 1.16 g/cm3 |
| Melting Point: | 150-152 °C |
| Boiling Point: | 367.7 °C at 760 mmHg |
| Flash Point: | 176.2 °C |
| Appearance: | WHITE TO YELLOW POWDER OR CRYSTALS |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 42.53000 |
| LogP: | 0.92760 |
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Specification
The systematic name of 4-Pyridinecarboxaldehyde N-oxide is pyridine-4-carbaldehyde 1-oxide. With the CAS registry number 7216-42-4, it is also named as Isonicotinaldehyde 1-oxide. The product's categories are Heterocyclic Compounds; C6; Heterocyclic Building Blocks; Pyridines. In addition, its molecular formula is C6H5NO2 and molecular weight is 123.11.
The other characteristics of this product can be summarized as: (1)EINECS: 230-602-0; (2)ACD/LogP: -1.78; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -1.78; (5)ACD/LogD (pH 7.4): -1.78; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 2.56; (9)ACD/KOC (pH 7.4): 2.56; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (13)Polar Surface Area: 41.18 Å2; (14)Index of Refraction: 1.542; (15)Molar Refractivity: 33.3 cm3; (16)Molar Volume: 105.7 cm3; (17)Polarizability: 13.2×10-24cm3; (18)Surface Tension: 46.9 dyne/cm; (19)Density: 1.16 g/cm3; (20)Flash Point: 176.2 °C; (21)Melting point: 150-152 °C; (22)Enthalpy of Vaporization: 61.42 kJ/mol; (23)Boiling Point: 367.7 °C at 760 mmHg; (24)Vapour Pressure: 1.35E-05 mmHg at 25 °C.
Preparation of 4-Pyridinecarboxaldehyde N-oxide: this chemical can be prepared by pyridine-4-carbaldehyde.
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This reaction needs dimethyldioxirane and acetone at temperature of 20 °C. The reaction time is 2 hours. The yield is 98 %.
Uses of 4-Pyridinecarboxaldehyde N-oxide: it can react with N-tert-butyl-hydroxylamine to get tert-butyl-(1-oxy-pyridin-4-ylmethylene)-amine oxide.
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The yield is 35 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][n+]1ccc(C=O)cc1
(2)InChI: InChI=1/C6H5NO2/c8-5-6-1-3-7(9)4-2-6/h1-5H
(3)InChIKey: ZAZQKVZJRMHPQP-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C6H5NO2/c8-5-6-1-3-7(9)4-2-6/h1-5H
(5)Std. InChIKey: ZAZQKVZJRMHPQP-UHFFFAOYSA-N