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Molecule
2-Chloro-4-Iodo-3-Methylpyridine
CAS: 153034-88-9 · C6H5ClIN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 153034-88-9
- Molecular Formula
- C6H5ClIN
- Molecular Mass
- 253.47 g/mol
Identifiers
CAS Registry Number
153034-88-9
SMILES
Cc1c(I)ccnc1Cl
InChI Key
WHCRABJNJRAJIP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClIN/c1-4-5(8)2-3-9-6(4)7/h2-3H,1H3
Names and Synonyms
- 2-Chloro-4-Iodo-3-Methylpyridine Synonym
- Pyridine, 2-chloro-4-iodo-3-methyl- Synonym
- 2-Chloro-4-iodo-3-methylpyridine Synonym
- 2-Chloro-4-iodo-3-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.47 g/mol | CAS Common Chemistry |
| 253.47000000000003 g/mol | RDKit | |
| 253.467 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=CC(I)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClIN/c1-4-5(8)2-3-9-6(4)7/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHCRABJNJRAJIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-iodo-3-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.6480200000000007 | RDKit |
| 2.648 | RDKit | |
| 2.46 | chempirical lib | |
| Molar Refractivity | 46.701000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 252.91552484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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 = 253.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClIN.
