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Molecule
4-Fluorophenacyl Bromide
CAS: 403-29-2 · C8H6BrFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 403-29-2
- Molecular Formula
- C8H6BrFO
- Molecular Mass
- 217.04 g/mol
Identifiers
CAS Registry Number
403-29-2
SMILES
O=C(CBr)c1ccc(F)cc1
InChI Key
ZJFWCELATJMDNO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
Names and Synonyms
- 4-Fluorophenacyl Bromide Synonym
- Ethanone, 2-bromo-1-(4-fluorophenyl)- Synonym
- Acetophenone, 2-bromo-4′-fluoro- Synonym
- 2-Bromo-1-(4-fluorophenyl)ethanone Synonym
- α-Bromo-4′-fluoroacetophenone Synonym
- 2-Bromo-4′-fluoroacetophenone Synonym
- 4-Fluorophenacyl bromide Synonym
- p-Fluorophenacyl bromide Synonym
- 2-Bromo-p-fluoroacetophenone Synonym
- 4′-Fluoro-α-bromoacetophenone Synonym
- α-Bromo-p-fluoroacetophenone Synonym
- Bromomethyl 4-fluorophenyl ketoxime Synonym
- α-Bromo-4-fluoroacetophenone Synonym
- p-Fluoro-α-bromoacetophenone Synonym
- 2-Bromo-1-(4-fluorophenyl)-1-ethanone Synonym
- 1-(4-Fluorophenyl)-2-bromoethanone Synonym
- NSC 88343 Synonym
- 4′-Fluoro-2-bromoacetophenone 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(C1=CC=C(F)C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJFWCELATJMDNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | 4-Fluorophenacyl bromide | 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 | 44.52450000000002 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 |
| Boiling Point | 150-155 °C @ 12 Torr | CAS Common Chemistry |
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
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MW = 217.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Ethanone, 1-(5-bromo-2-fluorophenyl)-
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