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4-Chloro-2-Pyridinamine
CAS: 19798-80-2 | C5H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19798-80-2
Molecular Formula:
C5H5ClN2
Molecular Mass:
128.56 g/mol
Names and Synonyms:
4-Chloro-2-Pyridinamine
2-Pyridinamine, 4-chloro-
Pyridine, 2-amino-4-chloro-
4-Chloro-2-pyridinamine
2-Amino-4-chloropyridine
4-Chloro-2-aminopyridine
(4-Chloropyridin-2-yl)amine
Identifiers:
SMILES:
N=c1cc(Cl)cc[nH]1
InChI:
InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)
Key Properties
Melting Point
130-131 °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 | 128.56 g/mol | CAS Common Chemistry |
| 128.56199999999998 g/mol | RDKit | |
| 128.01412584 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CN=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=RQMWVVBHJMUJNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.14757 | RDKit |
| Molar Refractivity | 31.6574 | RDKit |
