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Phenacylpyridinium Bromide
CAS: 16883-69-5 | C13H12BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16883-69-5
Molecular Formula:
C13H12BrNO
Molecular Mass:
278.15 g/mol
Names and Synonyms:
Phenacylpyridinium Bromide
Pyridinium, 1-(2-oxo-2-phenylethyl)-, bromide (1:1)
Pyridinium, 1-phenacyl-, bromide
Pyridinium, 1-(2-oxo-2-phenylethyl)-, bromide
1-Phenacylpyridinium bromide
Phenacylpyridinium bromide
N-Phenacylpyridinium bromide
N-(2-Phenyl-2-oxoethyl)pyridinium bromide
1-(2-Oxo-2-phenylethyl)pyridinium bromide
N-(Benzoylmethyl)pyridinium bromide
N-(2-Oxo-2-phenylethyl)pyridinium bromide
Identifiers:
SMILES:
O=C(C[n+]1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C13H12NO.BrH/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;/h1-10H,11H2;1H/q+1;/p-1
Key Properties
Melting Point
199-200 °C (decomp)
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 | 278.15 g/mol | CAS Common Chemistry |
| 278.149 g/mol | RDKit | |
| 277.01022610399997 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(C=1C=CC=CC1)C[N+]=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12NO.BrH/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;/h1-10H,11H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PXSUMUYPXZEXDT-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 199-200 °C (decomp) | CAS Common Chemistry |
| Name | Phenacylpyridinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.95 Ų | RDKit |
| LogP | -1.1389999999999993 | RDKit |
| Molar Refractivity | 57.40950000000004 | RDKit |
