1-[3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]-3-chloropyridin-1-ium chloride

• ChemBase ID: 79758
• Molecular Formular: C14H10BrCl2NO
• Molecular Mass: 359.0453
• Monoisotopic Mass: 356.93228131
• SMILES: [n+]1(cc(ccc1)Cl)/C=C/C(=O)c1ccc(cc1)Br.[Cl-]
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)Cl.[Cl-]
• InChI: InChI=1S/C14H10BrClNO.ClH/c15-12-5-3-11(4-6-12)14(18)7-9-17-8-1-2-13(16)10-17;/h1-10H;1H/q+1;/p-1
• InChIKey: GONFHYGCAXHEFQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]-3-chloropyridin-1-ium chloride
• IUPAC Traditional name: 1-[3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]-3-chloropyridin-1-ium chloride
• Synonyms: 1-(4-bromophenyl)-3-(3-chloropyridinium-1-yl)prop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00204668
• PubChem SID: 162044521
• PubChem CID: 5708612

CALCULATED PROPERTIES

• Acid pKa: 12.629292
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.12994584
• LogD (pH = 7.4): -0.12994589
• Log P: -0.12994584
• Molar Refractivity: 77.309 cm^3
• Polarizability: 29.34953 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful