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4,6-Dichloro-2-Pyrimidinamine
CAS: 56-05-3 | C4H3Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-05-3
Molecular Formula:
C4H3Cl2N3
Molecular Mass:
164.00 g/mol
Names and Synonyms:
4,6-Dichloro-2-Pyrimidinamine
2-Pyrimidinamine, 4,6-dichloro-
Pyrimidine, 2-amino-4,6-dichloro-
4,6-Dichloro-2-pyrimidinamine
2-Amino-4,6-dichloropyrimidine
Py 11
4,6-Dichloro-2-aminopyrimidine
NSC 18698
(4,6-Dichloropyrimidin-2-yl)amine
2-Amino-4,6-dichloro-2-pyrimidine
Identifiers:
SMILES:
N=c1nc(Cl)cc(Cl)[nH]1
InChI:
InChI=1S/C4H3Cl2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9)
Key Properties
Melting Point
221 °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 | 164.00 g/mol | CAS Common Chemistry |
| 163.995 g/mol | RDKit | |
| 162.970402456 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H3Cl2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JPZOAVGMSDSWSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | 4,6-Dichloro-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 1.19597 | RDKit |
| Molar Refractivity | 34.462399999999995 | RDKit |
