Back to Search
2-Chloro-4-Iodo-3-Methylpyridine
CAS: 153034-88-9 | C6H5ClIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
153034-88-9
Molecular Formula:
C6H5ClIN
Molecular Mass:
253.47 g/mol
Names and Synonyms:
2-Chloro-4-Iodo-3-Methylpyridine
Pyridine, 2-chloro-4-iodo-3-methyl-
2-Chloro-4-iodo-3-methylpyridine
2-Chloro-4-iodo-3-picoline
Identifiers:
SMILES:
Cc1c(I)ccnc1Cl
InChI:
InChI=1S/C6H5ClIN/c1-4-5(8)2-3-9-6(4)7/h2-3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.47 g/mol | CAS Common Chemistry |
| 253.47000000000003 g/mol | RDKit | |
| 252.91552484 g/mol | RDKit | |
| 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 |
| LogP | 2.6480200000000007 | RDKit |
| Molar Refractivity | 46.701000000000015 | RDKit |
