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36152-29-1 molecular structure
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1-[4-(chloromethyl)phenyl]pyrrolidin-2-one

ChemBase ID: 30318
Molecular Formular: C11H12ClNO
Molecular Mass: 209.67208
Monoisotopic Mass: 209.06074169
SMILES and InChIs

SMILES:
N1(C(=O)CCC1)c1ccc(cc1)CCl
Canonical SMILES:
ClCc1ccc(cc1)N1CCCC1=O
InChI:
InChI=1S/C11H12ClNO/c12-8-9-3-5-10(6-4-9)13-7-1-2-11(13)14/h3-6H,1-2,7-8H2
InChIKey:
CHZGFKQNNNCJPR-UHFFFAOYSA-N

Cite this record

CBID:30318 http://www.chembase.cn/molecule-30318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(chloromethyl)phenyl]pyrrolidin-2-one
IUPAC Traditional name
1-[4-(chloromethyl)phenyl]pyrrolidin-2-one
Synonyms
1-(4-(chloromethyl)phenyl)pyrrolidin-2-one
1-(4-Chloromethyl-phenyl)-pyrrolidin-2-one
CAS Number
36152-29-1
MDL Number
MFCD03196493
PubChem SID
160993625
PubChem CID
3149914

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3149914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8892673  LogD (pH = 7.4) 1.8892673 
Log P 1.8892673  Molar Refractivity 56.7991 cm3
Polarizability 21.821205 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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