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13214-53-4 molecular structure
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2-oxoimidazolidine-1-carbonyl chloride

ChemBase ID: 35129
Molecular Formular: C4H5ClN2O2
Molecular Mass: 148.5477
Monoisotopic Mass: 148.00395509
SMILES and InChIs

SMILES:
N1(C(=O)NCC1)C(=O)Cl
Canonical SMILES:
ClC(=O)N1CCNC1=O
InChI:
InChI=1S/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9)
InChIKey:
NXJZQSRAFBHNLI-UHFFFAOYSA-N

Cite this record

CBID:35129 http://www.chembase.cn/molecule-35129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxoimidazolidine-1-carbonyl chloride
IUPAC Traditional name
2-oxoimidazolidine-1-carbonyl chloride
Synonyms
2-Oxoimidazolidine-1-carbonyl chloride
Ethyleneallophanoyl chloride
2-Oxo-1-imidazolidinecarbonyl chloride
N-Chlorocarbonyl-2-imidazolidinone
2-氧-1-咪唑烷碳酰氯
CAS Number
13214-53-4
EC Number
236-185-1
MDL Number
MFCD02683529
PubChem SID
24874447
160998436
PubChem CID
83241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.998584  H Acceptors
H Donor LogD (pH = 5.5) -0.092673 
LogD (pH = 7.4) -0.09277983  Log P -0.09267164 
Molar Refractivity 31.2459 cm3 Polarizability 11.905419 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-151 °C(lit.) 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
TSCA Listed
false 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
96% expand Show data source
Empirical Formula (Hill Notation)
C4H5ClN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 524832 external link
Packaging
10 g in glass bottle
Application
Reactant for ytterbium metal promoted reactions1Reactant for synthesis of selenoesters by samarium diiodide induced reductive cleavage of Se-Se bonds2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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