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104662-64-8 molecular structure
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N'-(2-hydroxy-1,2-diphenylethylidene)benzohydrazide

ChemBase ID: 157203
Molecular Formular: C21H18N2O2
Molecular Mass: 330.37982
Monoisotopic Mass: 330.13682783
SMILES and InChIs

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

Cite this record

CBID:157203 http://www.chembase.cn/molecule-157203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
104662-64-8
MDL Number
MFCD00381740
PubChem SID
162251340
PubChem CID
13667111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
40444 external link Add to cart Please log in.
Data Source Data ID
PubChem 13667111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.58935  H Acceptors
H Donor LogD (pH = 5.5) 3.9274487 
LogD (pH = 7.4) 3.9272125  Log P 3.9274614 
Molar Refractivity 98.1144 cm3 Polarizability 37.3689 Å3
Polar Surface Area 61.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-50 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C21H18N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 40444 external link
Application
Er(III) sensor1
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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