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Pyridinium, 1-(2-Oxopropyl)-, Bromide (1:1)
CAS: 17282-41-6 | C8H10BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17282-41-6
Molecular Formula:
C8H10BrNO
Molecular Mass:
216.08 g/mol
Names and Synonyms:
Pyridinium, 1-(2-Oxopropyl)-, Bromide (1:1)
Pyridinium, 1-(2-oxopropyl)-, bromide (1:1)
Pyridinium, 1-acetonyl-, bromide
Pyridinium, 1-(2-oxopropyl)-, bromide
Acetonylpyridinium bromide
1-Acetonylpyridinium bromide
N-Acetonylpyridinium bromide
Identifiers:
SMILES:
CC(=O)C[n+]1ccccc1.[Br-]
InChI:
InChI=1S/C8H10NO.BrH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
201 °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 | 216.08 g/mol | CAS Common Chemistry |
| 216.07799999999997 g/mol | RDKit | |
| 214.99457604 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(C)C[N+]=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10NO.BrH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RBFIDROZWYVUGX-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 201 °C (decomp) | CAS Common Chemistry |
| Name | Pyridinium, 1-(2-oxopropyl)-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.95 Ų | RDKit |
| LogP | -2.4328999999999983 | RDKit |
| Molar Refractivity | 37.31800000000001 | RDKit |
