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Molecule
Butylpyridinium Chloride
CAS: 1124-64-7 · C9H14ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1124-64-7
- Molecular Formula
- C9H14ClN
- Molecular Mass
- 171.67 g/mol
Identifiers
CAS Registry Number
1124-64-7
SMILES
CCCC[n+]1ccccc1.[Cl-]
InChI Key
POKOASTYJWUQJG-UHFFFAOYSA-M
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
Names and Synonyms
- Butylpyridinium Chloride Common Name
- Pyridinium, 1-butyl-, chloride (1:1) Synonym
- Pyridinium, 1-butyl-, chloride Synonym
- 1-Butylpyridinium chloride Synonym
- Butylpyridinium chloride Synonym
- N-Butylpyridinium chloride Synonym
- N-1-Butylpyridinium chloride Synonym
- N-(n-Butyl)pyridinium chloride Synonym
- BPCl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.67 g/mol | CAS Common Chemistry |
| 171.67099999999996 g/mol | RDKit | |
| 171.671 g/mol | RDKit | |
| 171.668 g/mol | chempirical lib | |
| 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 |
| -1.2218 | RDKit | |
| Molar Refractivity | 41.545000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 171.081477128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 171.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14ClN.
