14906-59-3

Name	4-cyanopyridine N-oxide
Synonyms	4-Cyanopyridine oxide 4-cyanopyridine oxide 4-Cyanopyridine-N-oxide 4-CYANOPYRIDINE N-OXIDE 4-cyanopyridine N-oxide 4-Cyanopyridine 1-oxide 1-Oxy-isonicotinonitrile 4-CYANOPYRIDINIUM-1-OLATE 4-Cyanopyridinium-1-Olate ISONICOTINONITRILE 1-OXIDE ISO-NICOTINONITRILE N-OXIDE 4-PYRIDINECARBONITRILE, 1-OXIDE pyridine-4-carbonitrile 1-oxide
CAS	14906-59-3
EINECS	238-974-6
InChI	InChI=1/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H
InChIKey	QNCSFBSIWVBTHE-UHFFFAOYSA-N

Molecular Formula	C6H4N2O
Molar Mass	120.11
Density	1.14±0.1 g/cm3(Predicted)
Melting Point	223-225°C(lit.)
Boling Point	382.7±15.0 °C(Predicted)
Flash Point	185.3°C
Solubility	1 M NH4OH: soluble5mg/mL, clear, colorless (methanol)
Vapor Presure	4.63E-06mmHg at 25°C
Appearance	Grey-Green Solid
Color	White to Off-White
pKa	-0.86±0.10(Predicted)
Storage Condition	Inert atmosphere,Room Temperature
Refractive Index	1.567
MDL	MFCD00006205

Risk Codes	R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R36/37/38 - Irritating to eyes, respiratory system and skin.
Safety Description	S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S37/39 - Wear suitable gloves and eye/face protection S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S22 - Do not breathe dust. S36 - Wear suitable protective clothing.
WGK Germany	3
HS Code	29333990
Hazard Class	IRRITANT

NIST chemical information	Information provided by: webbook.nist.gov (external link)
EPA chemical information	Information provided by: ofmpub.epa.gov (external link)
Application	4-cyanopyridine N-oxide is a heterocyclic compound, which is an intermediate for the preparation of topistat.
preparation method	in a 250ml three-mouth bottle, add 1g of tungsten powder to 10ml of 30% hydrogen peroxide by mass, under the condition of 40-50 ℃, after reaction for 20min, add 100ml of methanol, 20g of 4-cyanopyridine, 20ml of 30% hydrogen peroxide by mass, raise the temperature to 60-65 ℃, react for 6 hours, after the reaction is completed, naturally cool and decrystal, after the temperature was cooled to 25 degrees Celsius, stirring was continued for 1h, suction filtration and drying were carried out to obtain 20.5g of white crystals, namely 4-cyanopyridine N-oxide, with 89.1% yield and HPLC purity (normalization method):99.8%. 4-cyanopyridine N-oxide related nuclear magnetic resonance data: 1HNMR(400MHz,DMSO),7.92(d,J = 7.2,2H),8.39(d,J = 7.2,2H).

Last Update：2024-04-09 20:52:54

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