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2-Chloro-5-Nitro-4-Pyrimidinamine
CAS: 1920-66-7 | C4H3ClN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1920-66-7
Molecular Formula:
C4H3ClN4O2
Molecular Mass:
174.55 g/mol
Names and Synonyms:
2-Chloro-5-Nitro-4-Pyrimidinamine
4-Pyrimidinamine, 2-chloro-5-nitro-
Pyrimidine, 4-amino-2-chloro-5-nitro-
2-Chloro-5-nitro-4-pyrimidinamine
4-Amino-2-chloro-5-nitropyrimidine
2-Chloro-4-amino-5-nitropyrimidine
NSC 40838
2-Chloro-5-nitropyrimidin-4-amine
2-Chloro-5-nitro-pyrimidin-4-ylamine
Identifiers:
SMILES:
N=c1[nH]c(Cl)ncc1[N+](=O)[O-]
InChI:
InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8)
Key Properties
Melting Point
220-221 °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 | 174.55 g/mol | CAS Common Chemistry |
| 174.547 g/mol | RDKit | |
| 173.994453016 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)N=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=RZGOEIWDMVQJBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-nitro-4-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.67 Ų | RDKit |
| LogP | 0.45076999999999995 | RDKit |
| Molar Refractivity | 36.1068 | RDKit |
