3-chloropyridin-1-ium-1-olate

• ChemBase ID: 164581
• Molecular Formular: C5H4ClNO
• Molecular Mass: 129.54436
• Monoisotopic Mass: 128.99814143
• SMILES: c1c[n+](cc(c1)Cl)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)Cl
• InChI: InChI=1S/C5H4ClNO/c6-5-2-1-3-7(8)4-5/h1-4H
• InChIKey: NEXUNCTUUDERGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridin-1-ium-1-olate
• IUPAC Traditional name: 3-chloropyridin-1-ium-1-olate
• Synonyms: 3-Chloropyridine 1-Oxide; 3-Chloropyridine N-Oxide

Database IDs

• CAS Number: 1851-22-5
• PubChem SID: 162258716
• PubChem CID: 123133

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.09945856
• LogD (pH = 7.4): 0.09946111
• Log P: 0.09946114
• Molar Refractivity: 32.3954 cm^3
• Polarizability: 11.83323 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Low Melting Solid

Safety Information

• Storage Condition: Refrigerator