2,4-dichloro-6-[(hydroxyimino)methyl]phenol

• ChemBase ID: 80926
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: N(=C\c1c(c(cc(c1)Cl)Cl)O)/O
• Canonical SMILES: O/N=C/c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c8-5-1-4(3-10-12)7(11)6(9)2-5/h1-3,11-12H
• InChIKey: SHGLQTKOGKFLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-[(hydroxyimino)methyl]phenol
• IUPAC Traditional name: 2,4-dichloro-6-[(hydroxyimino)methyl]phenol
• Synonyms: 3,5-dichloro-2-hydroxybenzaldehyde oxime

Database IDs

• MDL Number: MFCD00119095
• PubChem SID: 162068045
• PubChem CID: 5708723

CALCULATED PROPERTIES

• Acid pKa: 6.552469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5631282
• LogD (pH = 7.4): 1.6948212
• Log P: 2.599752
• Molar Refractivity: 48.0542 cm^3
• Polarizability: 18.073141 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true