5-chloro-2-{[oxo(phenyl)imino]methyl}phenol

• ChemBase ID: 81068
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: [N+](=C\c1c(cc(cc1)Cl)O)(/c1ccccc1)\[O-]
• Canonical SMILES: Clc1ccc(c(c1)O)/C=[N+](/c1ccccc1)\[O-]
• InChI: InChI=1S/C13H10ClNO2/c14-11-7-6-10(13(16)8-11)9-15(17)12-4-2-1-3-5-12/h1-9,16H
• InChIKey: WZQIMZPVKAMKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{[oxo(phenyl)imino]methyl}phenol
• IUPAC Traditional name: 5-chloro-2-{[oxo(phenyl)imino]methyl}phenol
• Synonyms: [(4-chloro-2-hydroxyphenyl)methylene](phenyl)ammoniumolate

Database IDs

• MDL Number: MFCD01566139
• PubChem SID: 162068187
• PubChem CID: 5368327

CALCULATED PROPERTIES

• Acid pKa: 7.9088726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5620012
• LogD (pH = 7.4): 3.4474857
• Log P: 3.5637639
• Molar Refractivity: 78.0169 cm^3
• Polarizability: 25.485697 Å^3
• Polar Surface Area: 48.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true