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| CAS No.: | 13602-12-5 | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Name: | Pyridine-4-carboxylic acid N-oxide | ||||||||
| Molecular Structure: | |||||||||
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| Formula: | C6H5 N O3 | ||||||||
| Molecular Weight: | 139.111 | ||||||||
| Synonyms: | Isonicotinicacid, 1-oxide (6CI,7CI,8CI); 4-Carboxypyridine N-oxide; 4-Pyridinecarboxylicacid N-oxide; 4-Pyridinecarboxylic acid oxide; Isonicotinic acid N-oxide;Isonicotinic acid oxide; NSC 63044 | ||||||||
| EINECS: | 237-086-6 | ||||||||
| Density: | 1.34g/cm3 | ||||||||
| Melting Point: | 270-271 ºC | ||||||||
| Boiling Point: | 469°Cat760mmHg | ||||||||
| Flash Point: | 237.4°C | ||||||||
| Appearance: | Slightly beige. | ||||||||
| Hazard Symbols: |
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| Risk Codes: | R36/37/38 | ||||||||
| Safety: |
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| PSA: | 62.76000 | ||||||||
| LogP: | 0.81330 | ||||||||
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Chemistry
Molecule structure of Pyridine-4-carboxylic acid N-oxide (CAS NO.13602-12-5):
IUPAC Name: 1-Oxidopyridin-1-ium-4-carboxylic acid
Molecular Weight: 139.1088 [g/mol]
Molecular Formula: C6H5NO3
Index of Refraction: 1.576
Molar Refractivity: 34.15 cm3
Molar Volume: 103 cm3
Surface Tension: 56.2 dyne/cm
Density: 1.34 g/cm3
Melting Point: 270-271 °C(lit.)
Flash Point: 237.4 °C
Enthalpy of Vaporization: 77.04 kJ/mol
Boiling Point: 469 °C at 760 mmHg
Vapour Pressure: 1.34E-09 mmHg at 25 °C
XLogP3-AA: -0.6
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 1
Exact Mass: 139.026943
MonoIsotopic Mass: 139.026943
Topological Polar Surface Area: 64.2
Heavy Atom Count: 10
Complexity 129
Canonical SMILES: C1=C[N+](=CC=C1C(=O)O)[O-]
InChI: InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)
InChIKey: QCWTWMJMLSKQCJ-UHFFFAOYSA-N
EINECS: 237-086-6
Product Categories of Pyridine-4-carboxylic acid N-oxide (CAS NO.13602-12-5): C6; Heterocyclic Building Blocks; Pyridines
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
Specification
Pyridine-4-carboxylic acid N-oxide (CAS NO.13602-12-5) is also named as 4-Pyridinecarboxylic acid 1-oxide ; NSC 63044 ; 4-Pyridinecarboxylic acid, 1-oxide ; Pyridin-N-oxide-4-carboxylic acid ; Isonicotinic acid N-oxide ; Pyridine-4-carboxylic acid 1-oxide . Pyridine-4-carboxylic acid N-oxide (CAS NO.13602-12-5) is white to beige or yellow crystalline powder.