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Chalcone
CAS: 94-41-7 | C15H12O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
94-41-7
Molecular Formula:
C15H12O
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Chalcone
2-Propen-1-one, 1,3-diphenyl-
Chalcone
1,3-Diphenyl-2-propen-1-one
Benzalacetophenone
β-Benzoylstyrene
Benzylideneacetophenone
Chalkone
Cinnamophenone
3-Phenylacrylophenone
Phenyl styryl ketone
β-Phenylacrylophenone
2-Benzylideneacetophenone
1,3-Diphenyl-1-propen-3-one
Benzylidenecetophenone
1-Phenyl-2-benzoylethylene
2-Benzalacetophenone
α-Benzylideneacetophenone
1-Benzoyl-2-phenylethene
Phenyl 2-phenylvinyl ketone
1,3-Diphenylpropenone
Styryl phenyl ketone
1-Benzoyl-2-phenylethylene
ω-Benzylideneacetophenone
1,3-Diphenyl-2-propenone
1,3-Diphenylpropen-3-one
BAP
Phenyl 2-phenylethenyl ketone
NSC 26612
NSC 4523
1,3-Diphenyl-3-oxo-1-propene
Identifiers:
SMILES:
O=C(C=Cc1ccccc1)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
Key Properties
Boiling Point
346.5 °C
CAS Common Chemistry
Melting Point
57.5 °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 | |
| 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 |
| Molar Refractivity | 66.24850000000004 | RDKit |
