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Molecule
Ethylpyridinium Bromide
CAS: 1906-79-2 · C7H10BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1906-79-2
- Molecular Formula
- C7H10BrN
- Molecular Mass
- 188.07 g/mol
Identifiers
CAS Registry Number
1906-79-2
SMILES
CC[n+]1ccccc1.[Br-]
InChI Key
ABFDKXBSQCTIKH-UHFFFAOYSA-M
InChI
InChI=1S/C7H10N.BrH/c1-2-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Ethylpyridinium Bromide Common Name
- Pyridinium, 1-ethyl-, bromide (1:1) Synonym
- Pyridinium, 1-ethyl-, bromide Synonym
- 1-Ethylpyridinium bromide Synonym
- EPB Synonym
- N-Ethylpyridinium bromide Synonym
- Ethylpyridinium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.07 g/mol | CAS Common Chemistry |
| 188.06799999999998 g/mol | RDKit | |
| 188.068 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=C[N+](=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N.BrH/c1-2-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ABFDKXBSQCTIKH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 120-121 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Ethylpyridinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | -2.001999999999998 | RDKit |
| -2.002 | RDKit | |
| Molar Refractivity | 32.310999999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 186.99966142 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
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MW = 188.07 g/mol. Edit any field — others recompute live.
