N'-(2-hydroxy-1,2-diphenylethylidene)benzohydrazide

• ChemBase ID: 157203
• Molecular Formular: C21H18N2O2
• Molecular Mass: 330.37982
• Monoisotopic Mass: 330.13682783
• SMILES: c1ccc(cc1)C(/C(=N/NC(=O)c1ccccc1)/c1ccccc1)O
• Canonical SMILES: O=C(c1ccccc1)N/N=C(/C(c1ccccc1)O)\c1ccccc1
• InChI: InChI=1S/C21H18N2O2/c24-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-23-21(25)18-14-8-3-9-15-18/h1-15,20,24H,(H,23,25)
• InChIKey: OQZHQQZPEZMINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-hydroxy-1,2-diphenylethylidene)benzohydrazide
• IUPAC Traditional name: N'-(2-hydroxy-1,2-diphenylethylidene)benzohydrazide
• Synonyms: N′-(2-Hydroxy-1,2-diphenylethylidene)benzohydrazide; Erbium(III) Ionophore I; N′-(2-羟基-1,2-二苯基亚乙基)苯并酰肼; 铒(III) 离子载体 I

Database IDs

• CAS Number: 104662-64-8
• MDL Number: MFCD00381740
• PubChem SID: 162251340
• PubChem CID: 13667111

CALCULATED PROPERTIES

• Acid pKa: 10.58935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9274487
• LogD (pH = 7.4): 3.9272125
• Log P: 3.9274614
• Molar Refractivity: 98.1144 cm^3
• Polarizability: 37.3689 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C21H18N2O2

DETAILS

Sigma Aldrich - 40444

Application
Er(III) sensor1
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH