2-chloropyridin-1-ium-1-olate

• ChemBase ID: 302635
• Molecular Formular: C5H4ClNO
• Molecular Mass: 129.54436
• Monoisotopic Mass: 128.99814143
• SMILES: c1cc[n+](c(c1)Cl)[O-]
• Canonical SMILES: Clc1cccc[n+]1[O-]
• InChI: InChI=1S/C5H4ClNO/c6-5-3-1-2-4-7(5)8/h1-4H
• InChIKey: WYSRTEVFLQJJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridin-1-ium-1-olate
• IUPAC Traditional name: 2-chloropyridin-1-ium-1-olate
• Synonyms: 2-Chloropyridine N-oxide; 2-Chloropyridine 1-oxide; 2-氯吡啶 N-氧化物

Database IDs

• CAS Number: 2402-95-1
• EC Number: 219-284-4
• MDL Number: MFCD00129036
• Beilstein Number: 108585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.33205697
• LogD (pH = 7.4): 0.33205873
• Log P: 0.33205876
• Molar Refractivity: 32.0193 cm^3
• Polarizability: 11.895066 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%