4-chloro-2,3-dimethylpyridin-1-ium-1-olate

• ChemBase ID: 70547
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(c(c(cc[n+]1[O-])Cl)C)C
• Canonical SMILES: Clc1cc[n+](c(c1C)C)[O-]
• InChI: InChI=1S/C7H8ClNO/c1-5-6(2)9(10)4-3-7(5)8/h3-4H,1-2H3
• InChIKey: MCUYHRNUDDANSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 4-chloro-2,3-dimethylpyridin-1-ium-1-olate
• Synonyms: 4-Chloro-2,3-dimethylpyridine 1-oxide; 4-Chloro-2,3-dimethylpyridine 1-Oxide; NSC 275262; 4-Chloro-2,3-dimethylpyridine N-Oxide

Database IDs

• CAS Number: 59886-90-7
• PubChem SID: 162036262
• PubChem CID: 9877446

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3299916
• LogD (pH = 7.4): 1.3300303
• Log P: 1.3300308
• Molar Refractivity: 42.5548 cm^3
• Polarizability: 15.329343 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale Yellow Solid
• Melting Point: 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%