3-methylpyridin-1-ium-1-olate

• ChemBase ID: 76872
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: [n+]1(cc(ccc1)C)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)C
• InChI: InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
• InChIKey: DMGGLIWGZFZLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 3-methylpyridin-1-ium-1-olate
• Synonyms: 3-Methylpyridine 1-oxide; 3-Picoline N-oxide; 3-Methylpyridine N-Oxide; NSC 18254; β-Picoline 1-Oxide; β-Picoline N-Oxide; β-Picoline Oxide; 3-Picoline 1-Oxide; Beta-picoline N-oxide; 3-Picoline N-oxide; 3-Methylpyridine N-oxide; 3-Methylpyridine 1-oxide; 3-甲基吡啶氧化物; 3-甲基吡啶-N-氧化物; 3-甲基吡啶 N-氧化物

Database IDs

• CAS Number: 1003-73-2
• EC Number: 213-714-4
• MDL Number: MFCD00006203
• Beilstein Number: 106327
• PubChem SID: 24898516; 162041774
• PubChem CID: 13858

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.00879601
• LogD (pH = 7.4): 0.008837324
• Log P: 0.008837851
• Molar Refractivity: 32.2546 cm^3
• Polarizability: 11.652945 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Melting Point: 36-40°C; 37-39 °C(lit.)
• Boiling Point: 150 °C/15 mmHg(lit.); 150°C/15mm
• Flash Point: 155°C(311°F)
• Density: 1.13

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• RTECS: UT5799000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - P42401

Packaging
100, 500 g in glass bottle

Toronto Research Chemicals - P437215

An intermediate in the preparation of nicotine derivatives.

REFERENCES

• Zhou, Z., et al.: Bioorg. Med. Chem., 9, 2061 (2001)