Back to Search
Molecule
Pyridine, 2-(Chloromethyl)-6-Methyl-, Hydrochloride (1:1)
CAS: 3099-30-7 · C7H9Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3099-30-7
- Molecular Formula
- C7H9Cl2N
- Molecular Mass
- 178.06 g/mol
Identifiers
CAS Registry Number
3099-30-7
SMILES
Cc1cccc(CCl)n1.Cl
InChI Key
QFLPSIUFCCCRMI-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClN.ClH/c1-6-3-2-4-7(5-8)9-6;/h2-4H,5H2,1H3;1H
Names and Synonyms
- Pyridine, 2-(Chloromethyl)-6-Methyl-, Hydrochloride (1:1) Synonym
- Pyridine, 2-(chloromethyl)-6-methyl-, hydrochloride (1:1) Synonym
- Pyridine, 2-(chloromethyl)-6-methyl-, hydrochloride Synonym
- 2-(Chloromethyl)-6-methylpyridine hydrochloride Synonym
- 6-Chloromethyl-2-methylpyridine hydrochloride Synonym
- 2-(Chloromethyl)-6-methylpyridine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.06 g/mol | CAS Common Chemistry |
| 178.062 g/mol | RDKit | |
| 178.056 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC1=NC(=CC=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN.ClH/c1-6-3-2-4-7(5-8)9-6;/h2-4H,5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QFLPSIUFCCCRMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-153 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Pyridine, 2-(chloromethyl)-6-methyl-, 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 | 2.5506200000000008 | RDKit |
| 2.5506 | RDKit | |
| 2.74 | chempirical lib | |
| Molar Refractivity | 45.77900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 177.011204648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 178.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9Cl2N.
