Back to Search
Molecule
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
Identifiers
CAS Registry Number
17282-41-6
SMILES
CC(=O)C[n+]1ccccc1.[Br-]
InChI Key
RBFIDROZWYVUGX-UHFFFAOYSA-M
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
Names and Synonyms
- Pyridinium, 1-(2-Oxopropyl)-, Bromide (1:1) Synonym
- Pyridinium, 1-(2-oxopropyl)-, bromide (1:1) Synonym
- Pyridinium, 1-acetonyl-, bromide Synonym
- Pyridinium, 1-(2-oxopropyl)-, bromide Synonym
- Acetonylpyridinium bromide Synonym
- 1-Acetonylpyridinium bromide Synonym
- N-Acetonylpyridinium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.08 g/mol | CAS Common Chemistry |
| 216.07799999999997 g/mol | RDKit | |
| 216.078 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 |
| -2.4329 | RDKit | |
| Molar Refractivity | 37.31800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 214.99457604 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
Convert
Quick conversion
MW = 216.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10BrNO.
