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52420-29-8 molecular structure
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1-(3,4-dichlorophenyl)imidazolidin-2-one

ChemBase ID: 43718
Molecular Formular: C9H8Cl2N2O
Molecular Mass: 231.07862
Monoisotopic Mass: 230.00136825
SMILES and InChIs

SMILES:
N1(C(=O)NCC1)c1cc(c(cc1)Cl)Cl
Canonical SMILES:
O=C1NCCN1c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C9H8Cl2N2O/c10-7-2-1-6(5-8(7)11)13-4-3-12-9(13)14/h1-2,5H,3-4H2,(H,12,14)
InChIKey:
LNOJOHVKUUWHQW-UHFFFAOYSA-N

Cite this record

CBID:43718 http://www.chembase.cn/molecule-43718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dichlorophenyl)imidazolidin-2-one
IUPAC Traditional name
1-(3,4-dichlorophenyl)imidazolidin-2-one
Synonyms
1-(3,4-Dichlorophenyl)tetrahydro-2H-imidazol-2-one
1-(3,4-Dichlorophenyl)imidazolidin-2-one
1-(3,4-Dichlorophenyl)tetrahydro-2H-imidazol-2-one
CAS Number
52420-29-8
MDL Number
MFCD08689734
PubChem SID
162048481
PubChem CID
600046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 600046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.585106  H Acceptors
H Donor LogD (pH = 5.5) 2.001717 
LogD (pH = 7.4) 2.001717  Log P 2.001717 
Molar Refractivity 55.2509 cm3 Polarizability 21.31323 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185 - 187 °C expand Show data source
185-187°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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