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4,6-Dichloro-5-Nitropyrimidine
CAS: 4316-93-2 | C4HCl2N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4316-93-2
Molecular Formula:
C4HCl2N3O2
Molecular Mass:
193.98 g/mol
Names and Synonyms:
4,6-Dichloro-5-Nitropyrimidine
Pyrimidine, 4,6-dichloro-5-nitro-
4,6-Dichloro-5-nitropyrimidine
NSC 89693
Identifiers:
SMILES:
O=[N+]([O-])c1c(Cl)ncnc1Cl
InChI:
InChI=1S/C4HCl2N3O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H
Key Properties
Melting Point
102-104 °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 | 193.98 g/mol | CAS Common Chemistry |
| 193.97700000000003 g/mol | RDKit | |
| 192.944581632 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(Cl)=NC=NC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4HCl2N3O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=HCTISZQLTGAYOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C | CAS Common Chemistry |
| Name | 4,6-Dichloro-5-nitropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.6916 | RDKit |
| Molar Refractivity | 38.7064 | RDKit |
