4-(benzyloxy)pyridin-1-ium-1-olate

• ChemBase ID: 109723
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: [O-][n+]1ccc(OCc2ccccc2)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: SUSQPKJQYWTFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(benzyloxy)pyridin-1-ium-1-olate
• Synonyms: 4-(Benzyloxy)pyridine N-oxide; 4-BENZYLOXYPYRIDINE-N-OXIDE; 4-(Benzyloxy)pyridine 1-oxide; 4-Benzyloxypyridine N-oxide; 4-(苄氧基)吡啶N-氧化物; 4-苄氧基吡啶N-氧化物

Database IDs

• CAS Number: 2683-66-1
• EC Number: 000-000-0
• MDL Number: MFCD00047427
• Beilstein Number: 165005
• PubChem SID: 24865537; 162095352
• PubChem CID: 295871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0622042
• LogD (pH = 7.4): 1.0622182
• Log P: 1.0622183
• Molar Refractivity: 58.2892 cm^3
• Polarizability: 21.991556 Å^3
• Polar Surface Area: 36.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C; 178-179 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H11NO2

DETAILS

MP Biomedicals - 05212334

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 410608

Packaging
10 g in glass bottle