2-methylpyridin-1-ium-1-olate

• ChemBase ID: 76870
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: [n+]1(c(cccc1)C)[O-]
• Canonical SMILES: Cc1cccc[n+]1[O-]
• InChI: InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
• InChIKey: CFZKDDTWZYUZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: picoline N-oxide
• Synonyms: 2-Methylpyridine 1-oxide; 2-Methylpyridine 1-oxide; 2-Picoline N-oxide; Alpha-picoline N-oxide; 2-Picoline N-oxide; 2-Methylpyridine N-oxide; 2-PICOLINE-N-OXIDE; 2-Methylpyridine N-oxide; 2-甲基吡啶氧化物; 2-甲基吡啶-N-氧化物; 2-甲基吡啶 N-氧化物

Database IDs

• CAS Number: 931-19-1
• EC Number: 213-230-3
• MDL Number: MFCD00006199
• Beilstein Number: 106916
• PubChem SID: 24887351; 24898514; 162041772
• PubChem CID: 13602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.32151586
• LogD (pH = 7.4): -0.3214761
• Log P: -0.3214756
• Molar Refractivity: 32.0544 cm^3
• Polarizability: 11.6537 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-45 °C(lit.); 45-50 °C; 46-50°C
• Boiling Point: 122°C/8mm
• Flash Point: 143 °C; 143°C(289°F); 289.4 °F

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (GC); ≥96%; 98%
• Grade: technical
• Impurities: ~2% water
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

MP Biomedicals - 05216817

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P42207

Packaging
100 g in glass bottle