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Molecule
1-(3-Bromo-2-Fluorophenyl)Ethanone
CAS: 161957-61-5 · C8H6BrFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 161957-61-5
- Molecular Formula
- C8H6BrFO
- Molecular Mass
- 217.04 g/mol
Identifiers
CAS Registry Number
161957-61-5
SMILES
CC(=O)c1cccc(Br)c1F
InChI Key
GSLFYQYBXIVNLS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrFO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
Names and Synonyms
- 1-(3-Bromo-2-Fluorophenyl)Ethanone Synonym
- Ethanone, 1-(3-bromo-2-fluorophenyl)- Synonym
- 1-(3-Bromo-2-fluorophenyl)ethanone Synonym
- 3-Bromo-2-fluoroacetophenone Synonym
- 1-(3-Bromo-2-fluorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.04 g/mol | CAS Common Chemistry |
| 217.03699999999995 g/mol | RDKit | |
| 217.037 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=C(Br)C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrFO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSLFYQYBXIVNLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Bromo-2-fluorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.790800000000001 | RDKit |
| 2.7908 | RDKit | |
| Molar Refractivity | 44.10450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 215.958605132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 217.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrFO.
