2-{[(2-{[(2-hydroxyphenyl)(phenyl)methylidene]amino}ethyl)imino](phenyl)methyl}phenol

• ChemBase ID: 146354
• Molecular Formular: C28H24N2O2
• Molecular Mass: 420.50236
• Monoisotopic Mass: 420.18377802
• SMILES: c1ccc(cc1)/C(=N/CC/N=C(/c1ccccc1)\c1ccccc1O)/c1ccccc1O
• Canonical SMILES: Oc1ccccc1/C(=N\CC/N=C(\c1ccccc1O)/c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C28H24N2O2/c31-25-17-9-7-15-23(25)27(21-11-3-1-4-12-21)29-19-20-30-28(22-13-5-2-6-14-22)24-16-8-10-18-26(24)32/h1-18,31-32H,19-20H2
• InChIKey: ASMHALVTFNJUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-{[(2-hydroxyphenyl)(phenyl)methylidene]amino}ethyl)imino](phenyl)methyl}phenol
• IUPAC Traditional name: 2-{[(2-{[(2-hydroxyphenyl)(phenyl)methylidene]amino}ethyl)imino](phenyl)methyl}phenol
• Synonyms: N,N′-Bis(2-hydroxy-α-phenylbenzylidene)ethylenediamine

Database IDs

• CAS Number: 58520-18-6
• MDL Number: MFCD00010263
• PubChem SID: 162240552
• PubChem CID: 5376435

CALCULATED PROPERTIES

• Acid pKa: 8.452523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.177868
• LogD (pH = 7.4): 6.5137715
• Log P: 6.5592175
• Molar Refractivity: 129.1674 cm^3
• Polarizability: 49.15024 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 162-163 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: [HOC6H4C(C6H5)=NCH2-]2