1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium bromide

• ChemBase ID: 78886
• Molecular Formular: C13H10BrCl2NO
• Molecular Mass: 347.0346
• Monoisotopic Mass: 344.93228131
• SMILES: [n+]1(ccccc1)CC(=O)c1c(cc(cc1)Cl)Cl.[Br-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)C[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C13H10Cl2NO.BrH/c14-10-4-5-11(12(15)8-10)13(17)9-16-6-2-1-3-7-16;/h1-8H,9H2;1H/q+1;/p-1
• InChIKey: HTDDJMSHMKFUKU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium bromide
• IUPAC Traditional name: 1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium bromide
• Synonyms: 1-(2,4-dichlorophenyl)-2-pyridinium-1-ylethan-1-one bromide

Database IDs

• MDL Number: MFCD00275763
• PubChem SID: 162043649
• PubChem CID: 2774396

CALCULATED PROPERTIES

• Acid pKa: 14.504323
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.74748325
• LogD (pH = 7.4): -0.7474833
• Log P: -0.74748325
• Molar Refractivity: 69.5678 cm^3
• Polarizability: 26.760887 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true