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21746-40-7 molecular structure
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1-propyl-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 151975
Molecular Formular: C7H9NO2
Molecular Mass: 139.15186
Monoisotopic Mass: 139.06332853
SMILES and InChIs

SMILES:
CCCN1C(=O)C=CC1=O
Canonical SMILES:
CCCN1C(=O)C=CC1=O
InChI:
InChI=1S/C7H9NO2/c1-2-5-8-6(9)3-4-7(8)10/h3-4H,2,5H2,1H3
InChIKey:
DABFKTHTXOELJF-UHFFFAOYSA-N

Cite this record

CBID:151975 http://www.chembase.cn/molecule-151975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-propyl-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-propylpyrrole-2,5-dione
Synonyms
N-Propylmaleimide
1-(n-Propyl)-1H-pyrrole-2,5-dione
N-(n-Propyl)maleimide
N-正丙基马来酰胺
N-正丙基马来酰亚胺
CAS Number
21746-40-7
EC Number
244-564-8
MDL Number
MFCD00014541
Beilstein Number
1525008
PubChem SID
162246121
24880054
PubChem CID
89033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.46710348  LogD (pH = 7.4) 0.46710348 
Log P 0.46710348  Molar Refractivity 37.5207 cm3
Polarizability 13.962659 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
24-26°C expand Show data source
Boiling Point
97 °C/18 mmHg(lit.) expand Show data source
97°C/18mm expand Show data source
Flash Point
136.4 °F expand Show data source
58 °C expand Show data source
88°C(190°F) expand Show data source
Density
1.073 expand Show data source
1.112 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4800 expand Show data source
n20/D 1.4760(lit.) expand Show data source
n20/D 1.482 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-43 expand Show data source
25-37/38-41 expand Show data source
Safety Statements
26-36/39-45 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H317 expand Show data source
H301-H315-H335-H318 expand Show data source
GHS Precautionary statements
P280 expand Show data source
P280D-P305+P351+P338-P309-P310 expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
94% expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C7H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 562807 external link
Other Notes
Refrigerate
Packaging
5 g in glass bottle
Sigma Aldrich - 82363 external link
Other Notes
Refrigerate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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