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Molecule
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
Identifiers
CAS Registry Number
611-91-6
SMILES
O=C(c1ccccc1)C(Br)C(Br)c1ccccc1
InChI Key
LYAGBKGGYRLVTR-UHFFFAOYSA-N
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
Names and Synonyms
- 2,3-Dibromo-1,3-Diphenyl-1-Propanone Systematic Name
- 1-Propanone, 2,3-dibromo-1,3-diphenyl- Synonym
- Propiophenone, 2,3-dibromo-3-phenyl- Synonym
- 2,3-Dibromo-1,3-diphenyl-1-propanone Synonym
- 1,3-Diphenyl-2,3-dibromo-1-propanone Synonym
- Benzalacetophenone dibromide Synonym
- Chalcone dibromide Synonym
- 2,3-Dibromo-3-phenylpropiophenone Synonym
- NSC 2715 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.07 g/mol | CAS Common Chemistry |
| 368.06800000000004 g/mol | RDKit | |
| 368.068 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 |
| 4.769 | RDKit | |
| 4.39 | chempirical lib | |
| Molar Refractivity | 81.59750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 365.925489204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 368.07 g/mol. Edit any field — others recompute live.
