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Molecule
4-Chlorochalcone
CAS: 956-04-7 · C15H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 956-04-7
- Molecular Formula
- C15H11ClO
- Molecular Mass
- 242.70 g/mol
Identifiers
CAS Registry Number
956-04-7
SMILES
O=C(C=Cc1ccc(Cl)cc1)c1ccccc1
InChI Key
ABGIIXRNMHUKII-UHFFFAOYSA-N
InChI
InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H
Names and Synonyms
- 4-Chlorochalcone Systematic Name
- 2-Propen-1-one, 3-(4-chlorophenyl)-1-phenyl- Synonym
- Chalcone, 4-chloro- Synonym
- 3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one Synonym
- 4-Chlorochalcone Synonym
- 2-(4-Chlorobenzylidene)acetophenone Synonym
- p-Chlorostyryl phenyl ketone Synonym
- p-Chlorochalcone Synonym
- 1-Phenyl-3-(4-chlorophenyl)prop-2-en-1-one Synonym
- (4-Chlorobenzylidene)acetophenone Synonym
- 3-(p-Chlorophenyl)-1-phenyl-2-propen-1-one Synonym
- 4-Chlorostyryl phenyl ketone Synonym
- NSC 2643 Synonym
- NSC 636920 Synonym
- 1-Phenyl-3-(4-chlorophenyl)-2-propenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.70 g/mol | CAS Common Chemistry |
| 242.705 g/mol | RDKit | |
| 242.702 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=CC1=CC=C(Cl)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H | CAS Common Chemistry |
| InChI Key | InChIKey=ABGIIXRNMHUKII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | 4-Chlorochalcone | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 4.236100000000003 | RDKit |
| 4.2361 | RDKit | |
| Molar Refractivity | 71.25850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.049842652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 242.70 g/mol. Edit any field — others recompute live.
