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1-(2-Bromo-4-Fluorophenyl)Ethanone
CAS: 1006-39-9 | C8H6BrFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1006-39-9
Molecular Formula:
C8H6BrFO
Molecular Mass:
217.04 g/mol
Names and Synonyms:
1-(2-Bromo-4-Fluorophenyl)Ethanone
Ethanone, 1-(2-bromo-4-fluorophenyl)-
Acetophenone, 2′-bromo-4′-fluoro-
1-(2-Bromo-4-fluorophenyl)ethanone
2-Bromo-4-fluoroacetophenone
2′-Bromo-4′-fluoroacetophenone
1-(2-Bromo-4-fluorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(F)cc1Br
InChI:
InChI=1S/C8H6BrFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3
Key Properties
Boiling Point
128-130 °C @ Press: 10 Torr
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 | 217.04 g/mol | CAS Common Chemistry |
| 217.03699999999998 g/mol | RDKit | |
| 215.958605132 g/mol | RDKit | |
| Boiling Point | 128-130 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RCXFSBRMWBFWMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Bromo-4-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 |
| Molar Refractivity | 44.104500000000016 | RDKit |
