Back to Search
Ethanone, 2-Bromo-1-(3-Pyridinyl)-, Hydrobromide (1:1)
CAS: 17694-68-7 | C7H7Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17694-68-7
Molecular Formula:
C7H7Br2NO
Molecular Mass:
280.95 g/mol
Names and Synonyms:
Ethanone, 2-Bromo-1-(3-Pyridinyl)-, Hydrobromide (1:1)
Ethanone, 2-bromo-1-(3-pyridinyl)-, hydrobromide (1:1)
Ketone, bromomethyl 3-pyridyl, hydrobromide
Ethanone, 2-bromo-1-(3-pyridinyl)-, hydrobromide
3-(2-Bromoacetyl)pyridine hydrobromide
3-(Bromoacetyl)pyridine hydrobromide
2-Bromo-1-(3-pyridinyl)-1-ethanone hydrobromide
2-Bromo-1-pyridin-3-ylethanone hydrobromide
2-Bromo-1-(3-pyridyl)ethanone hydrobromide
Identifiers:
SMILES:
Br.O=C(CBr)c1cccnc1
InChI:
InChI=1S/C7H6BrNO.BrH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H
Key Properties
Melting Point
198 °C
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 | 280.95 g/mol | CAS Common Chemistry |
| 280.947 g/mol | RDKit | |
| 278.88943804400003 g/mol | RDKit | |
| Canonical SMILES | Br.O=C(C=1C=NC=CC1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO.BrH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WDTSYONULAZKIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | Ethanone, 2-bromo-1-(3-pyridinyl)-, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| LogP | 2.2371 | RDKit |
| Molar Refractivity | 52.683500000000016 | RDKit |
