2-[N-(2-{[(2-hydroxyphenyl)methylidene]amino}phenyl)carboximidoyl]phenol

• ChemBase ID: 145876
• Molecular Formular: C20H16N2O2
• Molecular Mass: 316.35324
• Monoisotopic Mass: 316.12117776
• SMILES: c1cc(c(cc1)O)/C=N/c1c(cccc1)/N=C/c1c(cccc1)O
• Canonical SMILES: Oc1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1O
• InChI: InChI=1S/C20H16N2O2/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24/h1-14,23-24H
• InChIKey: HXFYGSOGECBSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(2-{[(2-hydroxyphenyl)methylidene]amino}phenyl)carboximidoyl]phenol
• IUPAC Traditional name: 2-[N-(2-{[(2-hydroxyphenyl)methylidene]amino}phenyl)carboximidoyl]phenol
• Synonyms: N,N′-Bis(salicylidene)-1,2-phenylenediamine

Database IDs

• CAS Number: 3946-91-6
• MDL Number: MFCD00009995
• PubChem SID: 24856331; 162240076
• PubChem CID: 5839615

CALCULATED PROPERTIES

• Acid pKa: 8.0284605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.1133547
• LogD (pH = 7.4): 5.0187025
• Log P: 5.114637
• Molar Refractivity: 100.679 cm^3
• Polarizability: 35.820713 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 163-165 °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: 97%
• Linear Formula: [2-(HO)C6H4CH=N]2C6H4

DETAILS

Sigma Aldrich - 269492

Packaging
5 g in glass bottle