3-[2-(3-chlorophenyl)ethyl]pyridin-1-ium-1-olate

• ChemBase ID: 164489
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1c[n+](cc(c1)CCc1cccc(c1)Cl)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C13H12ClNO/c14-13-5-1-3-11(9-13)6-7-12-4-2-8-15(16)10-12/h1-5,8-10H,6-7H2
• InChIKey: ZELCJWGXNLFDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-chlorophenyl)ethyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[2-(3-chlorophenyl)ethyl]pyridin-1-ium-1-olate
• Synonyms: 3-[2-(3-Chlorophenyl)ethyl]pyridine 1-Oxide; 3-(3-Chlorophenylethyl)pyridine N-Oxide

Database IDs

• CAS Number: 31255-47-7
• PubChem SID: 162258624
• PubChem CID: 21821634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6358
• LogD (pH = 7.4): 2.6358235
• Log P: 2.6358237
• Molar Refractivity: 66.7336 cm^3
• Polarizability: 24.871714 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid