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1-(3,5-Dibromophenyl)Ethanone
CAS: 14401-73-1 | C8H6Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14401-73-1
Molecular Formula:
C8H6Br2O
Molecular Mass:
277.94 g/mol
Names and Synonyms:
1-(3,5-Dibromophenyl)Ethanone
Ethanone, 1-(3,5-dibromophenyl)-
Acetophenone, 3′,5′-dibromo-
1-(3,5-Dibromophenyl)ethanone
3,5-Dibromoacetophenone
3′,5′-Dibromoacetophenone
Identifiers:
SMILES:
CC(=O)c1cc(Br)cc(Br)c1
InChI:
InChI=1S/C8H6Br2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3
Key Properties
Boiling Point
160-164 °C @ Press: 1-2 Torr
CAS Common Chemistry
Melting Point
66 °C
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 | 277.94 g/mol | CAS Common Chemistry |
| 277.943 g/mol | RDKit | |
| 275.878539012 g/mol | RDKit | |
| Boiling Point | 160-164 °C @ Press: 1-2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=C(Br)C=C(Br)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHFJDRRYVMJBRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 1-(3,5-Dibromophenyl)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 | 3.414200000000001 | RDKit |
| Molar Refractivity | 51.84650000000001 | RDKit |
