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Pyridine, 3-(Chloromethyl)-5-Iodo-, Hydrochloride (1:1)
CAS: 879326-79-1 | C6H6Cl2IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
879326-79-1
Molecular Formula:
C6H6Cl2IN
Molecular Mass:
289.93 g/mol
Names and Synonyms:
Pyridine, 3-(Chloromethyl)-5-Iodo-, Hydrochloride (1:1)
Pyridine, 3-(chloromethyl)-5-iodo-, hydrochloride (1:1)
Pyridine, 3-(chloromethyl)-5-iodo-, hydrochloride
Identifiers:
SMILES:
Cl.ClCc1cncc(I)c1
InChI:
InChI=1S/C6H5ClIN.ClH/c7-2-5-1-6(8)4-9-3-5;/h1,3-4H,2H2;1H
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 | 289.93 g/mol | CAS Common Chemistry |
| 289.93100000000004 g/mol | RDKit | |
| 288.892202552 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCC=1C=NC=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClIN.ClH/c7-2-5-1-6(8)4-9-3-5;/h1,3-4H,2H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BKXIXOQERHWQPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyridine, 3-(chloromethyl)-5-iodo-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.846800000000001 | RDKit |
| Molar Refractivity | 53.759000000000015 | RDKit |
