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2-Oxo-1-Imidazolidinecarbonyl Chloride
CAS: 13214-53-4 | C4H5ClN2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
13214-53-4
Molecular Formula:
C4H5ClN2O2
Molecular Mass:
148.55 g/mol
Names and Synonyms:
2-Oxo-1-Imidazolidinecarbonyl Chloride
1-Imidazolidinecarbonyl chloride, 2-oxo-
2-Oxo-1-imidazolidinecarbonyl chloride
Ethyleneallophanoyl chloride
N-(Chlorocarbonyl)-2-imidazolidinone
2-Imidazolidone-1-carbonyl chloride
2-Oxoimidazolidinocarbonyl chloride
1-(Chlorocarbonyl)-2-imidazolidinone
N-(Chlorocarbonyl)ethyleneurea
1-Chlorocarbonyl-2-oxoimidazoline
2-Hydroxy-4,5-dihydro-1H-imidazole-1-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)N1CCN=C1O
InChI:
InChI=1S/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9)
Key Properties
Melting Point
150-153 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.55 g/mol | CAS Common Chemistry |
| 148.549 g/mol | RDKit | |
| 148.00395508 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)N1C(=O)NCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NXJZQSRAFBHNLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-153 °C | CAS Common Chemistry |
| Name | 2-Oxo-1-imidazolidinecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.900000000000006 Ų | RDKit |
| LogP | 0.5748000000000001 | RDKit |
| Molar Refractivity | 32.885799999999996 | RDKit |
