Back to Search
Molecule
Pyridinium, 1-(Cyanomethyl)-, Chloride (1:1)
CAS: 17281-59-3 · C7H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17281-59-3
- Molecular Formula
- C7H7ClN2
- Molecular Mass
- 154.60 g/mol
Identifiers
CAS Registry Number
17281-59-3
SMILES
N#CC[n+]1ccccc1.[Cl-]
InChI Key
HEJOROWXIWLCMS-UHFFFAOYSA-M
InChI
InChI=1S/C7H7N2.ClH/c8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,7H2;1H/q+1;/p-1
Names and Synonyms
- Pyridinium, 1-(Cyanomethyl)-, Chloride (1:1) Synonym
- Pyridinium, 1-(cyanomethyl)-, chloride (1:1) Synonym
- Pyridinium, 1-(cyanomethyl)-, chloride Synonym
- 1-(Cyanomethyl)pyridinium chloride Synonym
- Cyanomethylpyridinium chloride Synonym
- 1-(Cyanomethyl)pyridin-1-ium chloride Synonym
- N-(Cyanomethyl)pyridinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.60 g/mol | CAS Common Chemistry |
| 154.59999999999997 g/mol | RDKit | |
| 154.6 g/mol | RDKit | |
| 154.597 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].N#CC[N+]=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N2.ClH/c8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,7H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HEJOROWXIWLCMS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Pyridinium, 1-(cyanomethyl)-, chloride (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 | 27.669999999999998 Ų | RDKit |
| 27.67 Ų | RDKit | |
| LogP | -2.4983199999999988 | RDKit |
| -2.4983 | RDKit | |
| Molar Refractivity | 32.24999999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 154.029775904 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 = 154.60 g/mol. Edit any field — others recompute live.
