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

• ChemBase ID: 802140
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: [n+]1(cc(ccc1)CCl)[O-]
• Canonical SMILES: ClCc1ccc[n+](c1)[O-]
• InChI: InChI=1S/C6H6ClNO/c7-4-6-2-1-3-8(9)5-6/h1-3,5H,4H2
• InChIKey: UCJYEZKDLOGBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-(chloromethyl)pyridin-1-ium-1-olate
• Synonyms: 3-(CHLOROMETHYL)PYRIDIN-1-IUM-1-OLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.082645945
• LogD (pH = 7.4): 0.08265839
• Log P: 0.08265855
• Molar Refractivity: 37.0803 cm^3
• Polarizability: 13.589464 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%