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7473-93-0 molecular structure
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(2E)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one

ChemBase ID: 88022
Molecular Formular: C15H11NO3
Molecular Mass: 253.25274
Monoisotopic Mass: 253.07389322
SMILES and InChIs

SMILES:
O=C(c1ccccc1)/C=C/c1c(cccc1)[N+](=O)[O-]
Canonical SMILES:
O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C15H11NO3/c17-15(13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)16(18)19/h1-11H
InChIKey:
KTXHLWZQKQDFRF-UHFFFAOYSA-N

Cite this record

CBID:88022 http://www.chembase.cn/molecule-88022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
IUPAC Traditional name
(2E)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
Synonyms
2-(2-Nitrobenzylidene)acetophenone
2-Nitrochalcone
2-Nitrochalcone
2-硝基查耳酮
CAS Number
7473-93-0
MDL Number
MFCD00031069
PubChem SID
162075062
PubChem CID
5337611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5337611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.417627  H Acceptors
H Donor LogD (pH = 5.5) 3.8303094 
LogD (pH = 7.4) 3.8303094  Log P 3.8303094 
Molar Refractivity 73.1975 cm3 Polarizability 27.185612 Å3
Polar Surface Area 60.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124-128°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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