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6-(Chloromethyl)-2,4(1H,3H)-Pyrimidinedione
CAS: 18592-13-7 | C5H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18592-13-7
Molecular Formula:
C5H5ClN2O2
Molecular Mass:
160.56 g/mol
Names and Synonyms:
6-(Chloromethyl)-2,4(1H,3H)-Pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 6-(chloromethyl)-
Uracil, 6-(chloromethyl)-
6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione
6-(Chloromethyl)uracil
6-(Chloromethyl)pyrimidine-2,4(1H,3H)-dione
6-(Chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
Uracyl chloride
Identifiers:
SMILES:
Oc1cc(CCl)nc(O)n1
InChI:
InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)
Key Properties
Melting Point
207-209 °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 | 160.56 g/mol | CAS Common Chemistry |
| 160.56000000000003 g/mol | RDKit | |
| 160.00395508 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC(=O)N1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VCFXBAPEXBTNEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-209 °C | CAS Common Chemistry |
| Name | 6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| LogP | 0.6265999999999996 | RDKit |
| Molar Refractivity | 34.918600000000005 | RDKit |
Related Molecules
Other compounds with formula C5H5ClN2O2
