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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 Weight:
154.59999999999997 g/mol
Names and Synonyms:
Pyridinium, 1-(Cyanomethyl)-, Chloride (1:1)
Pyridinium, 1-(cyanomethyl)-, chloride (1:1)
Pyridinium, 1-(cyanomethyl)-, chloride
1-(Cyanomethyl)pyridinium chloride
Cyanomethylpyridinium chloride
1-(Cyanomethyl)pyridin-1-ium chloride
N-(Cyanomethyl)pyridinium chloride
Identifiers:
SMILES:
N#CC[n+]1ccccc1.[Cl-]
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.60 g/mol | Legacy Database |
| cas-canonical-smile | [Cl-].N#CC[N+]=1C=CC=CC1 | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=HEJOROWXIWLCMS-UHFFFAOYSA-M | Legacy Database | |
| cas-melting-point | 178 °C | Legacy Database | |
| cas-name | Pyridinium, 1-(cyanomethyl)-, chloride (1:1) | Legacy Database | |
| LogP | -2.4983199999999988 | RDKit | |
| Molecular | Molecular Weight | 154.59999999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.029775904 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 27.669999999999998 Ų | RDKit |
| Molar | Molar Refractivity | 32.24999999999999 | RDKit |
