3-cyanopyridin-1-ium-1-olate

• ChemBase ID: 86634
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: [n+]1(cccc(c1)C#N)[O-]
• Canonical SMILES: N#Cc1ccc[n+](c1)[O-]
• InChI: InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H
• InChIKey: WOOVSQCALYYUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanopyridin-1-ium-1-olate
• IUPAC Traditional name: 3-cyanopyridin-1-ium-1-olate
• Synonyms: Nicotinonitrile 1-oxide; Pyridine-3-carbonitrile 1-oxide; 3-Cyanopyridine 1-oxide; 3-Cyanopyridine N-oxide; Nicotinonitrile N-oxide; 3-氰基吡啶 氮氧化物

Database IDs

• CAS Number: 14906-64-0
• EC Number: 238-975-1
• MDL Number: MFCD00129037
• PubChem SID: 162073750
• PubChem CID: 84686

CALCULATED PROPERTIES

• Acid pKa: 19.983387
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6484906
• LogD (pH = 7.4): -0.6484874
• Log P: -0.6484873
• Molar Refractivity: 32.935 cm^3
• Polarizability: 11.742004 Å^3
• Polar Surface Area: 50.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-178°C

Safety Information

• Storage Warning: Harmful/Hygroscopic; Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%