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101611-80-7 molecular structure
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2-(2,2-diphenylacetyl)-3-[2-(prop-2-en-1-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1H-inden-1-one

ChemBase ID: 156908
Molecular Formular: C26H20N2O2
Molecular Mass: 392.4492
Monoisotopic Mass: 392.15247789
SMILES and InChIs

SMILES:
C=C/C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
Canonical SMILES:
C=C/C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C26H20N2O2/c1-2-17-27-28-24-20-15-9-10-16-21(20)25(29)23(24)26(30)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h2-17,22-23H,1H2
InChIKey:
DZDKTKPIBKYPSR-UHFFFAOYSA-N

Cite this record

CBID:156908 http://www.chembase.cn/molecule-156908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,2-diphenylacetyl)-3-[2-(prop-2-en-1-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
2-(2,2-diphenylacetyl)-3-[2-(prop-2-en-1-ylidene)hydrazin-1-ylidene]-2H-inden-1-one
Synonyms
2-Diphenylacetyl-3-(2-propenylidene-hydrazono)indan-1-one
2-Diphenylacetyl-indan-1,3-dione-1-(2-propenylidene)hydrazone
Acrolein, DAIH derivative
2-二苯乙酰基-1,3-茚二酮-1-(2-亚丙烯基)腙
2-二苯乙酰基-3-(2-亚丙烯基腙)茚酮
丙烯醛,DAIH 衍生物
CAS Number
101611-80-7
MDL Number
MFCD10567348
PubChem SID
162251045
PubChem CID
14345458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
13173 external link Add to cart Please log in.
Data Source Data ID
PubChem 14345458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.394254  H Acceptors
H Donor LogD (pH = 5.5) 5.2226424 
LogD (pH = 7.4) 5.2226424  Log P 5.2226424 
Molar Refractivity 118.6784 cm3 Polarizability 44.867825 Å3
Polar Surface Area 58.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-43-50 expand Show data source
Safety Statements
36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H317-H400 expand Show data source
GHS Precautionary statements
P273-P280-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C26H20N2O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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