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Molecule
2-Chloro-5-Fluoro-3-Pyridinamine
CAS: 884495-37-8 · C5H4ClFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 884495-37-8
- Molecular Formula
- C5H4ClFN2
- Molecular Mass
- 146.55 g/mol
Identifiers
CAS Registry Number
884495-37-8
SMILES
Nc1cc(F)cnc1Cl
InChI Key
MSCZFRUXABFTJN-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClFN2/c6-5-4(8)1-3(7)2-9-5/h1-2H,8H2
Names and Synonyms
- 2-Chloro-5-Fluoro-3-Pyridinamine Systematic Name
- 3-Pyridinamine, 2-chloro-5-fluoro- Synonym
- 2-Chloro-5-fluoro-3-pyridinamine Synonym
- 2-Chloro-5-fluoropyridin-3-amine Synonym
- 3-Amino-2-chloro-5-fluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.55 g/mol | CAS Common Chemistry |
| 146.55200000000002 g/mol | RDKit | |
| 146.552 g/mol | RDKit | |
| 146.549 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CN=C(Cl)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClFN2/c6-5-4(8)1-3(7)2-9-5/h1-2H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MSCZFRUXABFTJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5-fluoro-3-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.4563 | RDKit |
| Molar Refractivity | 33.61740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.004704028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 146.55 g/mol. Edit any field — others recompute live.
