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Molecule
5-Chloro-3-Iodo-2-Pyridinamine
CAS: 211308-81-5 · C5H4ClIN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 211308-81-5
- Molecular Formula
- C5H4ClIN2
- Molecular Mass
- 254.46 g/mol
Identifiers
CAS Registry Number
211308-81-5
SMILES
Nc1ncc(Cl)cc1I
InChI Key
DIONPYCYVWCDIG-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClIN2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)
Names and Synonyms
- 5-Chloro-3-Iodo-2-Pyridinamine Synonym
- 2-Pyridinamine, 5-chloro-3-iodo- Synonym
- 5-Chloro-3-iodo-2-pyridinamine Synonym
- (5-Chloro-3-iodopyridin-2-yl)amine Synonym
- 2-Amino-5-chloro-3-iodopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.46 g/mol | CAS Common Chemistry |
| 254.45799999999997 g/mol | RDKit | |
| 254.458 g/mol | RDKit | |
| 254.455 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CN=C(N)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClIN2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DIONPYCYVWCDIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-3-iodo-2-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 | 1.9218 | RDKit |
| Molar Refractivity | 46.376400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.910773808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 254.46 g/mol. Edit any field — others recompute live.
