2,4-dichloro-6-{[oxo(phenyl)imino]methyl}phenol

• ChemBase ID: 80820
• Molecular Formular: C13H9Cl2NO2
• Molecular Mass: 282.12206
• Monoisotopic Mass: 281.00103389
• SMILES: [N+](=C\c1cc(cc(c1O)Cl)Cl)(/c1ccccc1)\[O-]
• Canonical SMILES: Clc1cc(Cl)c(c(c1)/C=[N+](/c1ccccc1)\[O-])O
• InChI: InChI=1S/C13H9Cl2NO2/c14-10-6-9(13(17)12(15)7-10)8-16(18)11-4-2-1-3-5-11/h1-8,17H
• InChIKey: PONNARMTLBEPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-{[oxo(phenyl)imino]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-6-{[oxo(phenyl)imino]methyl}phenol
• Synonyms: (3,5-dichloro-2-hydroxybenzylidene)(phenyl)ammoniumolate

Database IDs

• MDL Number: MFCD00118218
• PubChem SID: 162067939
• PubChem CID: 44118908

CALCULATED PROPERTIES

• Acid pKa: 6.6396317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1373878
• LogD (pH = 7.4): 3.3574405
• Log P: 4.1678085
• Molar Refractivity: 82.8217 cm^3
• Polarizability: 27.405237 Å^3
• Polar Surface Area: 48.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true