4-chloro-3-methoxy-2-methylpyridin-1-ium-1-olate

• ChemBase ID: 92997
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: [n+]1(c(c(c(cc1)Cl)OC)C)[O-]
• Canonical SMILES: COc1c(Cl)cc[n+](c1C)[O-]
• InChI: InChI=1S/C7H8ClNO2/c1-5-7(11-2)6(8)3-4-9(5)10/h3-4H,1-2H3
• InChIKey: TWXMQDRFBLSXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methoxy-2-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 4-chloro-3-methoxy-2-methylpyridin-1-ium-1-olate
• Synonyms: 4-Chloro-3-methoxy-2-methylpyridine N-oxide; 4-Chloro-3-methoxy-2-methylpyridine N-oxide; 2-Methyl-3-methoxy-4-chloropyridine N-Oxide; 4-Chloro-2-methyl-3-methoxypyridine N-Oxide; 4-氯-3-甲氧基-2-甲基吡啶 N-氧化物

Database IDs

• CAS Number: 122307-41-9
• MDL Number: MFCD03093995
• PubChem SID: 162079695; 24878587
• PubChem CID: 5083929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12488669
• LogD (pH = 7.4): 0.12489767
• Log P: 0.1248978
• Molar Refractivity: 43.3224 cm^3
• Polarizability: 16.151157 Å^3
• Polar Surface Area: 36.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 96-100 °C(lit.); 96-100°C; 96-98°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H8ClNO2

DETAILS

Sigma Aldrich - 542172

Packaging
25 g in glass bottle