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Molecule
4-Chloro-3-Pyridinamine
CAS: 20511-15-3 · C5H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20511-15-3
- Molecular Formula
- C5H5ClN2
- Molecular Mass
- 128.56 g/mol
Identifiers
CAS Registry Number
20511-15-3
SMILES
Nc1cnccc1Cl
InChI Key
GTLFLMZOABSJSV-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2/c6-4-1-2-8-3-5(4)7/h1-3H,7H2
Names and Synonyms
- 4-Chloro-3-Pyridinamine Synonym
- 3-Pyridinamine, 4-chloro- Synonym
- Pyridine, 3-amino-4-chloro- Synonym
- 4-Chloro-3-pyridinamine Synonym
- 3-Amino-4-chloropyridine Synonym
- 4-Chloro-3-aminopyridine Synonym
- 4-Chloropyrid-3-ylamine Synonym
- (4-Chloropyridin-3-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.56 g/mol | CAS Common Chemistry |
| 128.56199999999998 g/mol | RDKit | |
| 128.562 g/mol | RDKit | |
| 128.559 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CN=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2/c6-4-1-2-8-3-5(4)7/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GTLFLMZOABSJSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-pyridinamine | 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 | 1.3172000000000001 | RDKit |
| 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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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
