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Molecule
Trans-Chalcone
CAS: 614-47-1 · C15H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 614-47-1
- Molecular Formula
- C15H12O
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
614-47-1
SMILES
O=C(/C=C/c1ccccc1)c1ccccc1
InChI Key
DQFBYFPFKXHELB-VAWYXSNFSA-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/b12-11+
Names and Synonyms
- Trans-Chalcone Common Name
- 2-Propen-1-one, 1,3-diphenyl-, (2E)- Synonym
- Chalcone, (E)- Synonym
- 2-Propen-1-one, 1,3-diphenyl-, (E)- Synonym
- (2E)-1,3-Diphenyl-2-propen-1-one Synonym
- trans-Benzalacetophenone Synonym
- trans-Chalcone Synonym
- trans-1,3-Diphenylpropen-3-one Synonym
- (E)-Chalcone Synonym
- trans-Benzylideneacetophenone Synonym
- (E)-1,3-Diphenylpropen-3-one Synonym
- (E)-1-Benzoyl-2-phenylethylene Synonym
- Phenyl trans-styryl ketone Synonym
- (E)-Benzylideneacetophenone Synonym
- trans-1,3-Diphenyl-2-propen-1-one Synonym
- (E)-1,3-Diphenyl-2-propen-1-one Synonym
- Phenyl (E)-2-phenylethenyl ketone Synonym
- trans-1,3-Diphenylprop-1-en-3-one Synonym
- (E)-1,3-Diphenylpropenone Synonym
- NSC 167107 Synonym
- (E)-Benzalacetophenone Synonym
- Phenyl (E)-styryl ketone Synonym
- (E)-1,3-Diphenyl-2-propen-1-one Synonym
- (E)-Chalcone 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 | |
| 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/b12-11+ | CAS Common Chemistry |
| InChI Key | InChIKey=DQFBYFPFKXHELB-VAWYXSNFSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | trans-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 |
| Boiling Point | 218-222 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
