4-methylpyridin-1-ium-1-olate

• ChemBase ID: 91114
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: [n+]1(ccc(cc1)C)[O-]
• Canonical SMILES: [O-][n+]1ccc(cc1)C
• InChI: InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
• InChIKey: IWYYIZOHWPCALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 4-methylpyridin-1-ium-1-olate; 4-methylpyridine N-oxide
• Synonyms: 4-Picoline N-oxide; 4-Methylpyridine N-oxide 97%; 4-METHYLPYRIDINE N-OXIDE; 4-methylpyridine 1-oxide; 4-Methylpyridine 1-oxide; 4-Picoline N-oxide; 4-Methylpyridine N-oxide; 4-甲基吡啶氧化物; 4-甲基吡啶-N-氧化物

Database IDs

• CAS Number: 1003-67-4
• EC Number: 213-712-3
• MDL Number: MFCD00006210
• Beilstein Number: 106329
• PubChem SID: 24898518; 162077818
• PubChem CID: 13857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.0088070445
• LogD (pH = 7.4): 0.008837462
• Log P: 0.008837851
• Molar Refractivity: 32.2546 cm^3
• Polarizability: 11.65117 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: #N/A; 182-185 °C(lit.); 182-185°C; 182-185°C
• Boiling Point: #N/A; 152°C/11mm
• Flash Point: 149 °C; 149°C; 149°C(300°F); 300.2 °F
• Density: #N/A

Safety Information

• Storage Warning: Hygroscopic; Irritant
• RTECS: UT5800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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: 98%
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

MP Biomedicals - 05211449

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P42606

Packaging
25 g in poly bottle