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2-Bromo-1-(2-Fluorophenyl)Ethanone
CAS: 655-15-2 | C8H6BrFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
655-15-2
Molecular Formula:
C8H6BrFO
Molecular Mass:
217.04 g/mol
Names and Synonyms:
2-Bromo-1-(2-Fluorophenyl)Ethanone
Ethanone, 2-bromo-1-(2-fluorophenyl)-
Acetophenone, 2-bromo-2′-fluoro-
2-Bromo-1-(2-fluorophenyl)ethanone
2-Bromo-2′-fluoroacetophenone
o-Fluorophenacyl bromide
ω-Bromo-2-fluoroacetophenone
α-Bromo-2-fluoroacetophenone
1-Bromo-2′-fluoroacetophenone
2-Fluorophenacyl bromide
2-Bromo-1-(2-fluorophenyl)ethan-1-one
Identifiers:
SMILES:
O=C(CBr)c1ccccc1F
InChI:
InChI=1S/C8H6BrFO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
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 |
| 217.037 g/mol | RDKit | |
| 215.958605132 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 |
| Molar Refractivity | 44.52450000000001 | RDKit |
