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Molecule
Phenacylpyridinium Bromide
CAS: 16883-69-5 · C13H12BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16883-69-5
- Molecular Formula
- C13H12BrNO
- Molecular Mass
- 278.15 g/mol
Identifiers
CAS Registry Number
16883-69-5
SMILES
O=C(C[n+]1ccccc1)c1ccccc1.[Br-]
InChI Key
PXSUMUYPXZEXDT-UHFFFAOYSA-M
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
Names and Synonyms
- Phenacylpyridinium Bromide Common Name
- Pyridinium, 1-(2-oxo-2-phenylethyl)-, bromide (1:1) Synonym
- Pyridinium, 1-phenacyl-, bromide Synonym
- Pyridinium, 1-(2-oxo-2-phenylethyl)-, bromide Synonym
- 1-Phenacylpyridinium bromide Synonym
- Phenacylpyridinium bromide Synonym
- N-Phenacylpyridinium bromide Synonym
- N-(2-Phenyl-2-oxoethyl)pyridinium bromide Synonym
- 1-(2-Oxo-2-phenylethyl)pyridinium bromide Synonym
- N-(Benzoylmethyl)pyridinium bromide Synonym
- N-(2-Oxo-2-phenylethyl)pyridinium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.15 g/mol | CAS Common Chemistry |
| 278.149 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 |
| -1.139 | RDKit | |
| Molar Refractivity | 57.40950000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 277.01022610399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 278.15 g/mol. Edit any field — others recompute live.
