2-(chloromethyl)pyridin-1-ium-1-olate

• ChemBase ID: 802142
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: [n+]1(c(cccc1)CCl)[O-]
• Canonical SMILES: ClCc1cccc[n+]1[O-]
• InChI: InChI=1S/C6H6ClNO/c7-5-6-3-1-2-4-8(6)9/h1-4H,5H2
• InChIKey: MOAMWFWIEPZLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(chloromethyl)pyridin-1-ium-1-olate
• Synonyms: 2-(CHLOROMETHYL)PYRIDINE 1-OXIDE

Database IDs

• CAS Number: 31640-94-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.21585925
• LogD (pH = 7.4): 0.21586809
• Log P: 0.2158682
• Molar Refractivity: 36.8076 cm^3
• Polarizability: 13.591001 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%