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Molecule
Chalcone
CAS: 94-41-7 · C15H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-41-7
- Molecular Formula
- C15H12O
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
94-41-7
SMILES
O=C(C=Cc1ccccc1)c1ccccc1
InChI Key
DQFBYFPFKXHELB-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H
Names and Synonyms
- Chalcone Common Name
- 2-Propen-1-one, 1,3-diphenyl- Synonym
- Chalcone Synonym
- 1,3-Diphenyl-2-propen-1-one Synonym
- Benzalacetophenone Synonym
- β-Benzoylstyrene Synonym
- Benzylideneacetophenone Synonym
- Chalkone Synonym
- Cinnamophenone Synonym
- 3-Phenylacrylophenone Synonym
- Phenyl styryl ketone Synonym
- β-Phenylacrylophenone Synonym
- 2-Benzylideneacetophenone Synonym
- 1,3-Diphenyl-1-propen-3-one Synonym
- Benzylidenecetophenone Synonym
- 1-Phenyl-2-benzoylethylene Synonym
- 2-Benzalacetophenone Synonym
- α-Benzylideneacetophenone Synonym
- 1-Benzoyl-2-phenylethene Synonym
- Phenyl 2-phenylvinyl ketone Synonym
- 1,3-Diphenylpropenone Synonym
- Styryl phenyl ketone Synonym
- 1-Benzoyl-2-phenylethylene Synonym
- ω-Benzylideneacetophenone Synonym
- 1,3-Diphenyl-2-propenone Synonym
- 1,3-Diphenylpropen-3-one Synonym
- BAP Synonym
- Phenyl 2-phenylethenyl ketone Synonym
- NSC 26612 Synonym
- NSC 4523 Synonym
- 1,3-Diphenyl-3-oxo-1-propene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.26000000000002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chalcone | CAS Common Chemistry |
| Boiling Point | 346.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=DQFBYFPFKXHELB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.5 °C | CAS Common Chemistry |
| Name | Chalcone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.5827000000000018 | RDKit |
| 3.5827 | RDKit | |
| Molar Refractivity | 66.24850000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 208.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O.
