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5-Chloro-2(1H)-Pyrimidinone
CAS: 54326-16-8 | C4H3ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54326-16-8
Molecular Formula:
C4H3ClN2O
Molecular Mass:
130.53 g/mol
Names and Synonyms:
5-Chloro-2(1H)-Pyrimidinone
2(1H)-Pyrimidinone, 5-chloro-
2-Pyrimidinol, 5-chloro-
5-Chloro-2(1H)-pyrimidinone
5-Chloropyrimidin-2-one
NY 3000
5-Chloro-2-hydroxypyrimidine
2-Oxo-5-chloropyrimidine
5-Chloro-2-pyrimidone
Identifiers:
SMILES:
Oc1ncc(Cl)cn1
InChI:
InChI=1S/C4H3ClN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
Key Properties
Melting Point
237-238 °C (decomp)
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 | 130.53 g/mol | CAS Common Chemistry |
| 130.534 g/mol | RDKit | |
| 129.993390396 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CC(Cl)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OCSYCDVQABSEPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-238 °C (decomp) | CAS Common Chemistry |
| Name | 5-Chloro-2(1H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 0.8355999999999997 | RDKit |
| Molar Refractivity | 28.706799999999998 | RDKit |
