(2H5)pyridin-1-ium-1-olate

• ChemBase ID: 151348
• Molecular Formular: C5H5NO
• Molecular Mass: 95.0993
• Monoisotopic Mass: 95.03711379
• SMILES: c1cc[n+](cc1)[O-]
• Canonical SMILES: [O-][n+]1ccccc1
• InChI: InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: ILVXOBCQQYKLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)pyridin-1-ium-1-olate
• IUPAC Traditional name: (^2H₅)pyridin-1-ium-1-olate
• Synonyms: Pyridine-d5 N-oxide; Pyridine-N-oxide-d5; 吡啶-d5 N-氧化物

Database IDs

• CAS Number: 19639-76-0
• MDL Number: MFCD02093733
• PubChem SID: 162245502; 24874146
• PubChem CID: 16213792

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.50459766
• LogD (pH = 7.4): -0.5045837
• Log P: -0.50458354
• Molar Refractivity: 27.5906 cm^3
• Polarizability: 9.921621 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 61-62°C; 61-65 °C(lit.)
• Boiling Point: 270 °C(lit.)
• Flash Point: 143 °C; 289.4 °F
• Mass Shift: M+5

Safety Information

• RTECS: UT6410000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C5D5NO

DETAILS

Sigma Aldrich - 520543

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.