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Trans-Chalcone
CAS: 614-47-1 | C15H12O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
614-47-1
Molecular Formula:
C15H12O
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Trans-Chalcone
2-Propen-1-one, 1,3-diphenyl-, (2E)-
Chalcone, (E)-
2-Propen-1-one, 1,3-diphenyl-, (E)-
(2E)-1,3-Diphenyl-2-propen-1-one
trans-Benzalacetophenone
trans-Chalcone
trans-1,3-Diphenylpropen-3-one
(E)-Chalcone
trans-Benzylideneacetophenone
(E)-1,3-Diphenylpropen-3-one
(E)-1-Benzoyl-2-phenylethylene
Phenyl trans-styryl ketone
(E)-Benzylideneacetophenone
trans-1,3-Diphenyl-2-propen-1-one
(E)-1,3-Diphenyl-2-propen-1-one
Phenyl (E)-2-phenylethenyl ketone
trans-1,3-Diphenylprop-1-en-3-one
(E)-1,3-Diphenylpropenone
NSC 167107
(E)-Benzalacetophenone
Phenyl (E)-styryl ketone
(E)-1,3-Diphenyl-2-propen-1-one
(E)-Chalcone
Identifiers:
SMILES:
O=C(/C=C/c1ccccc1)c1ccccc1
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+
Key Properties
Boiling Point
218-222 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
59 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.26000000000002 g/mol | RDKit | |
| 208.088815004 g/mol | RDKit | |
| Boiling Point | 218-222 °C @ Press: 4 Torr | 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/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 |
| Molar Refractivity | 66.24850000000004 | RDKit |
