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69778-83-2 molecular structure
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4-methoxy-2,5-dihydro-1H-pyrrol-2-one

ChemBase ID: 58925
Molecular Formular: C5H7NO2
Molecular Mass: 113.11458
Monoisotopic Mass: 113.04767847
SMILES and InChIs

SMILES:
N1C(=O)C=C(C1)OC
Canonical SMILES:
COC1=CC(=O)NC1
InChI:
InChI=1S/C5H7NO2/c1-8-4-2-5(7)6-3-4/h2H,3H2,1H3,(H,6,7)
InChIKey:
TXKQBYYDTLOLHA-UHFFFAOYSA-N

Cite this record

CBID:58925 http://www.chembase.cn/molecule-58925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-2,5-dihydro-1H-pyrrol-2-one
IUPAC Traditional name
4-methoxy-1,5-dihydropyrrol-2-one
Synonyms
4-Methoxy-1,5-dihydro-2H-pyrrol-2-one
4-Methoxy-3-pyrrolin-2-one
4-METHOXY-3-PYRROLIN-2-ONE
4-甲氧基-3-吡咯啉-2-酮
4-甲氧基-3-吡啉-2-酮
CAS Number
69778-83-2
EC Number
000-000-0
MDL Number
MFCD00071564
Beilstein Number
1524505
PubChem SID
24862005
162063688
PubChem CID
574769

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.111956  H Acceptors
H Donor LogD (pH = 5.5) -0.984004 
LogD (pH = 7.4) -0.99223745  Log P -0.98389786 
Molar Refractivity 29.8407 cm3 Polarizability 10.915841 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129-132 °C(lit.) expand Show data source
130-134°C expand Show data source
Partition Coefficient
-0.256 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 360864 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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