2-[(1E)-({2-[(E)-[(2-hydroxyphenyl)methylidene]amino]ethyl}imino)methyl]phenol

• ChemBase ID: 102296
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: Oc1c(cccc1)/C=N/CC/N=C/c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1/C=N/CC/N=C/c1ccccc1O
• InChI: InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2
• InChIKey: VEUMANXWQDHAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-({2-[(E)-[(2-hydroxyphenyl)methylidene]amino]ethyl}imino)methyl]phenol; 2-{[(2-{[(2-hydroxyphenyl)methylidene]amino}ethyl)imino]methyl}phenol
• IUPAC Traditional name: salcomine; 2-{[(2-{[(2-hydroxyphenyl)methylidene]amino}ethyl)imino]methyl}phenol
• Synonyms: 2,2'-((Ethane-1,2-diylbis(azanylylidene))bis(methanylylidene))diphenol; 2,2′-Ethylenebis(nitrilomethylidene)diphenol; N,N′-Ethylenebis(salicylimine); N,N′-Bis(salicylidene)ethylenediamine; N,N'-DISALICYLIDENEETHYLENEDIAMINE; 2,2'-Ethylenebis(nitrilomethylidene)diphenol; N,N'-Ethylenebis(salicylimine); bis-(SALICYLIDENE) ETHYLENEDIAMINE; bis-(SALICYLIDENE) ETHYLENEDIAMINE; N,N'-DISALICYLIDENEETHYLENEDIAMINE; Salen; N,N'-Bis(salicylidene)ethylenediamine; N,N′-双水杨醛缩乙二胺; 二亚水杨基乙二胺; N,N′-双(亚水杨基)乙二胺; N,N'-双(亚水杨基)乙二胺

Database IDs

• CAS Number: 94-93-9
• EC Number: 202-376-3
• MDL Number: MFCD00002244
• Beilstein Number: 535296
• Merck Index: 148322
• PubChem SID: 24849142; 162088617; 24854136
• PubChem CID: 5377801

CALCULATED PROPERTIES

• Acid pKa: 8.584891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4199345
• LogD (pH = 7.4): 3.019816
• Log P: 3.065516
• Molar Refractivity: 81.1844 cm^3
• Polarizability: 29.935825 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble0.1 g/mL, clear
• Melting Point: 125-126 °C; 127-128 °C(lit.); 129-131°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SL3780000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (NT); 98%
• Grade: for fluorescence; purum
• Linear Formula: (CH2N=CHC6H4OH)2

DETAILS

MP Biomedicals - 05204368

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101039

Reagent for fluorometric determination of magnesium.

Sigma Aldrich - 236071

Packaging
10 g in glass bottle

Sigma Aldrich - 15155

Other Notes
Reagent for the fluorometric determination of magnesium1; Review about transition metal complexes2

REFERENCES

• White, C.E. and Cuttitta, F., Anal. Chem. , 31 : 2083, (1959).
• Chelating ligand.