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14088-96-1 molecular structure
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1-(3-bromophenyl)imidazolidin-2-one

ChemBase ID: 43182
Molecular Formular: C9H9BrN2O
Molecular Mass: 241.08456
Monoisotopic Mass: 239.98982492
SMILES and InChIs

SMILES:
N1(C(=O)NCC1)c1cc(Br)ccc1
Canonical SMILES:
Brc1cccc(c1)N1CCNC1=O
InChI:
InChI=1S/C9H9BrN2O/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-3,6H,4-5H2,(H,11,13)
InChIKey:
YWUYVOVMNCGEQZ-UHFFFAOYSA-N

Cite this record

CBID:43182 http://www.chembase.cn/molecule-43182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)imidazolidin-2-one
IUPAC Traditional name
1-(3-bromophenyl)imidazolidin-2-one
Synonyms
1-(3-Bromophenyl)tetrahydro-2H-imidazol-2-one
1-(3-Bromophenyl)imidazolidin-2-one
1-(3-Bromophenyl)tetrahydro-2H-imidazol-2-one
CAS Number
14088-96-1
MDL Number
MFCD08443974
PubChem SID
162047945
PubChem CID
18526086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.585142  H Acceptors
H Donor LogD (pH = 5.5) 1.5623804 
LogD (pH = 7.4) 1.5623804  Log P 1.5623804 
Molar Refractivity 53.2641 cm3 Polarizability 20.320337 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
132 - 135 °C expand Show data source
132-135°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive 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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