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113896-95-0 molecular structure
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4-(benzyloxy)-2,5-dihydro-1H-pyrrol-2-one

ChemBase ID: 138926
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
c1ccc(cc1)COC1=CC(=O)NC1
Canonical SMILES:
O=C1NCC(=C1)OCc1ccccc1
InChI:
InChI=1S/C11H11NO2/c13-11-6-10(7-12-11)14-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,12,13)
InChIKey:
FIPLVTFTJOOADU-UHFFFAOYSA-N

Cite this record

CBID:138926 http://www.chembase.cn/molecule-138926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)-2,5-dihydro-1H-pyrrol-2-one
IUPAC Traditional name
4-(benzyloxy)-1,5-dihydropyrrol-2-one
Synonyms
4-Benzyloxy-3-pyrrolin-2-one
4-苄氧基-3-吡咯啉-2-酮
CAS Number
113896-95-0
MDL Number
MFCD00071563
PubChem SID
162233177
PubChem CID
2724741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
377864 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.74045765 
LogD (pH = 7.4) 0.7315371  Log P 0.74057525 
Molar Refractivity 54.4533 cm3 Polarizability 20.459837 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 9.076705 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-154 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C11H11NO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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