2,6-dimethylpyridin-1-ium-1-olate

• ChemBase ID: 92345
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: [n+]1(c(cccc1C)C)[O-]
• Canonical SMILES: [O-][n+]1c(C)cccc1C
• InChI: InChI=1S/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
• InChIKey: LIDGFHXPUOJZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 2,6-dimethylpyridin-1-ium-1-olate
• Synonyms: 2,6-Lutidine N-oxide; 2,6-Dimethylpyridine N-oxide; 2,6-LUTIDINE-N-OXIDE; 2,6-Lutidine-N-oxide; 2,6-Lutidine N-oxide; 2,6-二甲基吡啶 N-氧化物

Database IDs

• CAS Number: 1073-23-0
• EC Number: 214-025-1
• MDL Number: MFCD00039715
• Beilstein Number: 110551
• PubChem SID: 162079043
• PubChem CID: 14083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.13845332
• LogD (pH = 7.4): -0.13836876
• Log P: -0.13836768
• Molar Refractivity: 36.8954 cm^3
• Polarizability: 13.418068 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-111°C/10mm; 108-111°C/10mm
• Density: 1.102
• Refractive Index: 1.5685

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Store under Argon; Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05214151

MP Biomedicals Rare Chemical collection