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2-Chloro-5-Nitropyrimidine
CAS: 10320-42-0 | C4H2ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10320-42-0
Molecular Formula:
C4H2ClN3O2
Molecular Mass:
159.53 g/mol
Names and Synonyms:
2-Chloro-5-Nitropyrimidine
Pyrimidine, 2-chloro-5-nitro-
2-Chloro-5-nitropyrimidine
NSC 528724
Identifiers:
SMILES:
O=[N+]([O-])c1cnc(Cl)nc1
InChI:
InChI=1S/C4H2ClN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H
Key Properties
Melting Point
110-111 °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 | 159.53 g/mol | CAS Common Chemistry |
| 159.532 g/mol | RDKit | |
| 158.983553984 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)N=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2ClN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=OFCBNMYNAHUDGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-nitropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.92 Ų | RDKit |
| LogP | 1.0381999999999998 | RDKit |
| Molar Refractivity | 33.696400000000004 | RDKit |
