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4,6-Dichloro-5-Nitro-2-(Propylthio)Pyrimidine
CAS: 145783-14-8 | C7H7Cl2N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
145783-14-8
Molecular Formula:
C7H7Cl2N3O2S
Molecular Mass:
268.13 g/mol
Names and Synonyms:
4,6-Dichloro-5-Nitro-2-(Propylthio)Pyrimidine
Pyrimidine, 4,6-dichloro-5-nitro-2-(propylthio)-
4,6-Dichloro-5-nitro-2-(propylthio)pyrimidine
4,6-Dichloro-5-nitro-2-propylthiopyrimidine
4,6-Dichloro-5-nitro-2-propylsulfanylpyrimidine
Identifiers:
SMILES:
CCCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChI:
InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 268.13 g/mol | CAS Common Chemistry |
| 268.12499999999994 g/mol | RDKit | |
| 266.963602824 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=C(Cl)N=C(N=C1Cl)SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDEDQHVHVPJFAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Dichloro-5-nitro-2-(propylthio)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.92 Ų | RDKit |
| LogP | 3.1937000000000015 | RDKit |
| Molar Refractivity | 59.72140000000001 | RDKit |
