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2,3-Dibromo-1,3-Diphenyl-1-Propanone
CAS: 611-91-6 | C15H12Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-91-6
Molecular Formula:
C15H12Br2O
Molecular Mass:
368.07 g/mol
Names and Synonyms:
2,3-Dibromo-1,3-Diphenyl-1-Propanone
1-Propanone, 2,3-dibromo-1,3-diphenyl-
Propiophenone, 2,3-dibromo-3-phenyl-
2,3-Dibromo-1,3-diphenyl-1-propanone
1,3-Diphenyl-2,3-dibromo-1-propanone
Benzalacetophenone dibromide
Chalcone dibromide
2,3-Dibromo-3-phenylpropiophenone
NSC 2715
Identifiers:
SMILES:
O=C(c1ccccc1)C(Br)C(Br)c1ccccc1
InChI:
InChI=1S/C15H12Br2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-10,13-14H
Key Properties
Melting Point
158-159 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 368.07 g/mol | CAS Common Chemistry |
| 368.06800000000004 g/mol | RDKit | |
| 365.925489204 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(Br)C(Br)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12Br2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-10,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=LYAGBKGGYRLVTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,3-Dibromo-1,3-diphenyl-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.769000000000004 | RDKit |
| Molar Refractivity | 81.59750000000003 | RDKit |
