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Molecule
Pyridine, 3-(Chloromethyl)-5-Iodo-, Hydrochloride (1:1)
CAS: 879326-79-1 · C6H6Cl2IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 879326-79-1
- Molecular Formula
- C6H6Cl2IN
- Molecular Mass
- 289.93 g/mol
Identifiers
CAS Registry Number
879326-79-1
SMILES
Cl.ClCc1cncc(I)c1
InChI Key
BKXIXOQERHWQPJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClIN.ClH/c7-2-5-1-6(8)4-9-3-5;/h1,3-4H,2H2;1H
Names and Synonyms
- Pyridine, 3-(Chloromethyl)-5-Iodo-, Hydrochloride (1:1) Systematic Name
- Pyridine, 3-(chloromethyl)-5-iodo-, hydrochloride (1:1) Synonym
- Pyridine, 3-(chloromethyl)-5-iodo-, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.93 g/mol | CAS Common Chemistry |
| 289.93100000000004 g/mol | RDKit | |
| 289.931 g/mol | RDKit | |
| 289.925 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.846800000000001 | RDKit |
| 2.8468 | RDKit | |
| Molar Refractivity | 53.759000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 288.892202552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 289.93 g/mol. Edit any field — others recompute live.
