4-methoxypyridin-1-ium-1-olate

• ChemBase ID: 152036
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: COc1cc[n+](cc1)[O-]
• Canonical SMILES: COc1cc[n+](cc1)[O-]
• InChI: InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3
• InChIKey: BOFAIBPJCWFJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyridin-1-ium-1-olate
• IUPAC Traditional name: 4-methoxypyridin-1-ium-1-olate
• Synonyms: 4-Methoxypyridine-N-oxide; 4-Methoxypyridine N-oxide; 4-Methoxypyridine N-oxide hydrate; 4-METHOXYPYRIDINE N-OXIDE; 4-甲氧基吡啶 N-氧化物; 4-甲氧基吡啶 N-氧化物 水合物; 4-甲氧基吡啶 N-氧化水合物

Database IDs

• CAS Number: 1122-96-9; 207511-18-0
• EC Number: 214-367-1
• MDL Number: MFCD00006207; MFCD00149410
• Beilstein Number: 115212
• PubChem SID: 162246182; 24883946
• PubChem CID: 70743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6622695
• LogD (pH = 7.4): -0.662255
• Log P: -0.6622548
• Molar Refractivity: 33.6766 cm^3
• Polarizability: 12.429169 Å^3
• Polar Surface Area: 36.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to light yellow solid
• Melting Point: 73-79 °C; 78-81°C; 99-104°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: ≥90%; 98%; 99%
• Grade: technical
• Empirical Formula (Hill Notation): C6H7NO2 · xH2O

DETAILS

Sigma Aldrich - 65335

Packaging
25 g in glass bottle