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3006-93-7 molecular structure
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1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 91536
Molecular Formular: C14H8N2O4
Molecular Mass: 268.22432
Monoisotopic Mass: 268.04840675
SMILES and InChIs

SMILES:
N1(c2cccc(c2)N2C(=O)C=CC2=O)C(=O)C=CC1=O
Canonical SMILES:
O=C1C=CC(=O)N1c1cccc(c1)N1C(=O)C=CC1=O
InChI:
InChI=1S/C14H8N2O4/c17-11-4-5-12(18)15(11)9-2-1-3-10(8-9)16-13(19)6-7-14(16)20/h1-8H
InChIKey:
IPJGAEWUPXWFPL-UHFFFAOYSA-N

Cite this record

CBID:91536 http://www.chembase.cn/molecule-91536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-[3-(2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
Synonyms
1,1'-Benzene-1,3-diylbis(1H-pyrrole-2,5-dione), 1,1'-Benzene-1,3-diylbis(2,5-dihydro-2,5-dioxo-1H-pyrrole)
N,N'-Benzene-1,3-dimaleimide 97%
N,N′-(1,3-Phenylene)dimaleimide
N,N′-(1,3-亚苯基)二马来酰亚胺
CAS Number
3006-93-7
EC Number
221-112-8
MDL Number
MFCD00022569
PubChem SID
24849871
162078235
PubChem CID
18156

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5182157  LogD (pH = 7.4) 0.5182173 
Log P 0.5182174  Molar Refractivity 69.9934 cm3
Polarizability 25.715872 Å3 Polar Surface Area 74.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-201 °C(lit.) expand Show data source
198-201°C expand Show data source
Storage Warning
Very Toxic/Harmful expand Show data source
RTECS
ON6125000 expand Show data source
European Hazard Symbols
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
2 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H311-H330 expand Show data source
GHS Precautionary statements
P260-P280-P284-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 2 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H8N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 160458 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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