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4-Methoxychalcone
CAS: 959-33-1 | C16H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
959-33-1
Molecular Formula:
C16H14O2
Molecular Mass:
238.29 g/mol
Names and Synonyms:
4-Methoxychalcone
2-Propen-1-one, 3-(4-methoxyphenyl)-1-phenyl-
Chalcone, 4-methoxy-
3-(4-Methoxyphenyl)-1-phenyl-2-propen-1-one
4′-Methoxybenzylideneacetophenone
4-Methoxychalcone
Phenyl p-methoxystyryl ketone
(4-Methoxybenzylidene)acetophenone
p-Methoxystyryl phenyl ketone
3-(p-Methoxyphenyl)-1-phenyl-2-propen-1-one
4-Methoxystyryl phenyl ketone
(p-Methoxybenzylidene)acetophenone
1-Phenyl-3-(4-methoxyphenyl)-2-propen-1-one
NSC 11866
NSC 636917
1-Phenyl-3-(4-methoxyphenyl)-2-propenone
Identifiers:
SMILES:
COc1ccc(C=CC(=O)c2ccccc2)cc1
InChI:
InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3
Key Properties
Melting Point
79 °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 | 238.29 g/mol | CAS Common Chemistry |
| 238.286 g/mol | RDKit | |
| 238.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XUFXKBJMCRJATM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | 4-Methoxychalcone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.591300000000002 | RDKit |
| Molar Refractivity | 72.80050000000003 | RDKit |
