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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 Weight:
160.56000000000003 g/mol
Names and Synonyms:
6-(Chloromethyl)-2,4(1H,3H)-Pyrimidinedione
Uracyl chloride
6-(Chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
6-(Chloromethyl)pyrimidine-2,4(1H,3H)-dione
6-(Chloromethyl)uracil
6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione
Uracil, 6-(chloromethyl)-
2,4(1H,3H)-Pyrimidinedione, 6-(chloromethyl)-
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 160.56 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(NC(=O)N1)CCl | Legacy Database | |
| cas-inchi | InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=VCFXBAPEXBTNEA-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 207-209 °C | Legacy Database | |
| cas-name | 6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione | Legacy Database | |
| LogP | 0.6265999999999996 | RDKit | |
| Molecular | Molecular Weight | 160.56000000000003 g/mol | RDKit |
| Exact | Exact Molecular Weight | 160.00395508 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| Molar | Molar Refractivity | 34.918600000000005 | RDKit |
