2-hydroxy-5-[(E)-2-phenyldiazen-1-yl]benzaldehyde

• ChemBase ID: 72228
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c1(c(ccc(/N=N/c2ccccc2)c1)O)C=O
• Canonical SMILES: O=Cc1cc(/N=N/c2ccccc2)ccc1O
• InChI: InChI=1S/C13H10N2O2/c16-9-10-8-12(6-7-13(10)17)15-14-11-4-2-1-3-5-11/h1-9,17H/b15-14+
• InChIKey: XPVBLJIHHYLHOE-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[(E)-2-phenyldiazen-1-yl]benzaldehyde; 2-hydroxy-5-(2-phenyldiazen-1-yl)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-[(E)-2-phenyldiazen-1-yl]benzaldehyde; 2-hydroxy-5-(2-phenyldiazen-1-yl)benzaldehyde
• Synonyms: 2-Hydroxy-5-[(E)-phenyldiazenyl]benzaldehyde; 5-[(1E)-Phenyldiazenyl]salicylaldehyde; 2-Hydroxy-5-[(1E)-phenyldiazenyl]benzaldehyde

Database IDs

• CAS Number: 151726-58-8
• MDL Number: MFCD00445643
• PubChem SID: 162037331
• PubChem CID: 5367011

CALCULATED PROPERTIES

• Acid pKa: 7.320746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4316115
• LogD (pH = 7.4): 4.099688
• Log P: 4.4380765
• Molar Refractivity: 68.9419 cm^3
• Polarizability: 24.059996 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT