4-phenylpyridin-1-ium-1-olate

• ChemBase ID: 145747
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: c1ccc(cc1)c1cc[n+](cc1)[O-]
• Canonical SMILES: [O-][n+]1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: VZOPVKZLLGMDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpyridin-1-ium-1-olate
• IUPAC Traditional name: pyridine-1-oxide-4-phenyl
• Synonyms: 4-Phenylpyridine N-oxide; 4-Phenylpyridine 1-oxide; 4-苯基吡啶氮氧化物; 4-苯基吡啶1-氧化物

Database IDs

• CAS Number: 1131-61-9
• EC Number: 214-467-5
• MDL Number: MFCD00006208
• Beilstein Number: 121493
• PubChem SID: 24851058; 162239949
• PubChem CID: 70803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1426306
• LogD (pH = 7.4): 1.1426417
• Log P: 1.1426418
• Molar Refractivity: 52.7268 cm^3
• Polarizability: 20.898157 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156 °C; 153-155 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C11H9NO

DETAILS

Sigma Aldrich - 183490

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 79095

Other Notes
Co-catalyst employed in the enantioselective epoxidation of olefins with NaOCl in the presence of Jacobsen′s catalyst (Fluka 14715 or 14717)1,2