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Molecule
1-(3,5-Dibromophenyl)Ethanone
CAS: 14401-73-1 · C8H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14401-73-1
- Molecular Formula
- C8H6Br2O
- Molecular Mass
- 277.94 g/mol
Identifiers
CAS Registry Number
14401-73-1
SMILES
CC(=O)c1cc(Br)cc(Br)c1
InChI Key
NHFJDRRYVMJBRJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3
Names and Synonyms
- 1-(3,5-Dibromophenyl)Ethanone Systematic Name
- Ethanone, 1-(3,5-dibromophenyl)- Synonym
- Acetophenone, 3′,5′-dibromo- Synonym
- 1-(3,5-Dibromophenyl)ethanone Synonym
- 3,5-Dibromoacetophenone Synonym
- 3′,5′-Dibromoacetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.94 g/mol | CAS Common Chemistry |
| 277.943 g/mol | RDKit | |
| 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 |
| 3.4142 | RDKit | |
| Molar Refractivity | 51.84650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 275.878539012 g/mol | RDKit |
| Boiling Point | 160-164 °C @ 1-2 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.
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MW = 277.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Br2O.
