3-fluoropyridin-1-ium-1-olate

• ChemBase ID: 63645
• Molecular Formular: C5H4FNO
• Molecular Mass: 113.0897632
• Monoisotopic Mass: 113.02769197
• SMILES: c1[n+]([O-])cc(F)cc1
• Canonical SMILES: [O-][n+]1cccc(c1)F
• InChI: InChI=1S/C5H4FNO/c6-5-2-1-3-7(8)4-5/h1-4H
• InChIKey: QVGBDRDOWKIYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridin-1-ium-1-olate
• IUPAC Traditional name: 3-fluoropyridin-1-ium-1-olate
• Synonyms: 3-Fluoropyridine N-oxide; 3-Fluoropyridine 1-oxide; 3-氟吡啶 N-氧化物

Database IDs

• CAS Number: 695-37-4
• MDL Number: MFCD03095181
• PubChem SID: 162029384
• PubChem CID: 123084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.36188456
• LogD (pH = 7.4): -0.36188164
• Log P: -0.3618816
• Molar Refractivity: 27.4298 cm^3
• Polarizability: 9.661362 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.138117

PROPERTIES

Physical Property

• Melting Point: 65-68°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%; 98%