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Molecule
2-Bromo-1-(2-Fluorophenyl)Ethanone
CAS: 655-15-2 · C8H6BrFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 655-15-2
- Molecular Formula
- C8H6BrFO
- Molecular Mass
- 217.04 g/mol
Identifiers
CAS Registry Number
655-15-2
SMILES
O=C(CBr)c1ccccc1F
InChI Key
QDNWNJSLWKHNTM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrFO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
Names and Synonyms
- 2-Bromo-1-(2-Fluorophenyl)Ethanone Synonym
- Ethanone, 2-bromo-1-(2-fluorophenyl)- Synonym
- Acetophenone, 2-bromo-2′-fluoro- Synonym
- 2-Bromo-1-(2-fluorophenyl)ethanone Synonym
- 2-Bromo-2′-fluoroacetophenone Synonym
- o-Fluorophenacyl bromide Synonym
- ω-Bromo-2-fluoroacetophenone Synonym
- α-Bromo-2-fluoroacetophenone Synonym
- 1-Bromo-2′-fluoroacetophenone Synonym
- 2-Fluorophenacyl bromide Synonym
- 2-Bromo-1-(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 |
| 217.037 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1F)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrFO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QDNWNJSLWKHNTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-(2-fluorophenyl)ethanone | 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 | 17.07 Ų | RDKit |
| LogP | 2.4033000000000007 | RDKit |
| 2.4033 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 44.52450000000001 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...
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200 ppm
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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.
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.
