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4-Chloro-3-Pyridinamine
CAS: 20511-15-3 | C5H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20511-15-3
Molecular Formula:
C5H5ClN2
Molecular Weight:
128.56199999999998 g/mol
Names and Synonyms:
4-Chloro-3-Pyridinamine
3-Pyridinamine, 4-chloro-
Pyridine, 3-amino-4-chloro-
4-Chloro-3-pyridinamine
3-Amino-4-chloropyridine
4-Chloro-3-aminopyridine
4-Chloropyrid-3-ylamine
(4-Chloropyridin-3-yl)amine
Identifiers:
SMILES:
Nc1cnccc1Cl
InChI:
InChI=1S/C5H5ClN2/c6-4-1-2-8-3-5(4)7/h1-3H,7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.56199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.01412584 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.91 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3172000000000001 | RDKit |
| molecular_mass | 128.56 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1C=CN=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H5ClN2/c6-4-1-2-8-3-5(4)7/h1-3H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GTLFLMZOABSJSV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 82 °C None | Legacy Database |
| cas-name | 4-Chloro-3-pyridinamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.659400000000005 | RDKit |
