Back to Search
Butylpyridinium Chloride
CAS: 1124-64-7 | C9H14ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1124-64-7
Molecular Formula:
C9H14ClN
Molecular Mass:
171.67 g/mol
Names and Synonyms:
Butylpyridinium Chloride
Pyridinium, 1-butyl-, chloride (1:1)
Pyridinium, 1-butyl-, chloride
1-Butylpyridinium chloride
Butylpyridinium chloride
N-Butylpyridinium chloride
N-1-Butylpyridinium chloride
N-(n-Butyl)pyridinium chloride
BPCl
Identifiers:
SMILES:
CCCC[n+]1ccccc1.[Cl-]
InChI:
InChI=1S/C9H14N.ClH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
86.4 °C
CAS Common Chemistry
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 | 171.67 g/mol | CAS Common Chemistry |
| 171.67099999999996 g/mol | RDKit | |
| 171.081477128 g/mol | RDKit | |
| Canonical SMILES | [Cl-].C=1C=C[N+](=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N.ClH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=POKOASTYJWUQJG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 86.4 °C | CAS Common Chemistry |
| Name | Butylpyridinium chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | -1.2217999999999989 | RDKit |
| Molar Refractivity | 41.545000000000016 | RDKit |
