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Molecule
4-Amino-2-Chloropyridine
CAS: 14432-12-3 · C5H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14432-12-3
- Molecular Formula
- C5H5ClN2
- Molecular Mass
- 128.56 g/mol
Identifiers
CAS Registry Number
14432-12-3
SMILES
Nc1ccnc(Cl)c1
InChI Key
BLBDTBCGPHPIJK-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)
Names and Synonyms
- 4-Amino-2-Chloropyridine Synonym
- 4-Pyridinamine, 2-chloro- Synonym
- Pyridine, 4-amino-2-chloro- Synonym
- 2-Chloro-4-pyridinamine Synonym
- 4-Amino-2-chloropyridine Synonym
- 2-Chloro-4-aminopyridine Synonym
- (2-Chloropyridin-4-yl)amine Synonym
- 2-Chloropyridin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.56 g/mol | CAS Common Chemistry |
| 128.562 g/mol | RDKit | |
| 128.559 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=BLBDTBCGPHPIJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-91.5 °C | CAS Common Chemistry |
| Name | 4-Amino-2-chloropyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 1.3172 | RDKit |
| Molar Refractivity | 33.659400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.01412584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 128.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2.
