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4-Amino-2-Chloropyridine
CAS: 14432-12-3 | C5H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14432-12-3
Molecular Formula:
C5H5ClN2
Molecular Weight:
128.562 g/mol
Names and Synonyms:
4-Amino-2-Chloropyridine
4-Pyridinamine, 2-chloro-
Pyridine, 4-amino-2-chloro-
2-Chloro-4-pyridinamine
4-Amino-2-chloropyridine
2-Chloro-4-aminopyridine
(2-Chloropyridin-4-yl)amine
2-Chloropyridin-4-amine
Identifiers:
SMILES:
Nc1ccnc(Cl)c1
InChI:
InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)
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 | 128.562 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 | 1.3172 | RDKit |
| molecular_mass | 128.56 g/mol | Legacy Database |
| cas-canonical-smile | ClC1=NC=CC(N)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=BLBDTBCGPHPIJK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 91-91.5 °C None | Legacy Database |
| cas-name | 4-Amino-2-chloropyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.659400000000005 | RDKit |
