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Molecule
Ethanone, 2-Bromo-1-(3-Pyridinyl)-, Hydrobromide (1:1)
CAS: 17694-68-7 · C7H7Br2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17694-68-7
- Molecular Formula
- C7H7Br2NO
- Molecular Mass
- 280.95 g/mol
Identifiers
CAS Registry Number
17694-68-7
SMILES
Br.O=C(CBr)c1cccnc1
InChI Key
WDTSYONULAZKIE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO.BrH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H
Names and Synonyms
- Ethanone, 2-Bromo-1-(3-Pyridinyl)-, Hydrobromide (1:1) Synonym
- Ethanone, 2-bromo-1-(3-pyridinyl)-, hydrobromide (1:1) Synonym
- Ketone, bromomethyl 3-pyridyl, hydrobromide Synonym
- Ethanone, 2-bromo-1-(3-pyridinyl)-, hydrobromide Synonym
- 3-(2-Bromoacetyl)pyridine hydrobromide Synonym
- 3-(Bromoacetyl)pyridine hydrobromide Synonym
- 2-Bromo-1-(3-pyridinyl)-1-ethanone hydrobromide Synonym
- 2-Bromo-1-pyridin-3-ylethanone hydrobromide Synonym
- 2-Bromo-1-(3-pyridyl)ethanone hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.95 g/mol | CAS Common Chemistry |
| 280.947 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 |
| 29.43 Ų | chempirical lib | |
| LogP | 2.2371 | RDKit |
| Molar Refractivity | 52.683500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 278.88943804400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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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.
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MW = 280.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Br2NO.
