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1,4-Diphenyl-2-Butene-1,4-Dione
CAS: 4070-75-1 | C16H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4070-75-1
Molecular Formula:
C16H12O2
Molecular Mass:
236.27 g/mol
Names and Synonyms:
1,4-Diphenyl-2-Butene-1,4-Dione
2-Butene-1,4-dione, 1,4-diphenyl-
1,4-Diphenyl-2-butene-1,4-dione
Dibenzoylethylene
1,2-Dibenzoylethylene
1,2-Dibenzoylethene
NSC 28072
Identifiers:
SMILES:
O=C(C=CC(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H
Key Properties
Melting Point
111 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.27 g/mol | CAS Common Chemistry |
| 236.27000000000004 g/mol | RDKit | |
| 236.083729624 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC(=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=WYCXGQSQHAXLPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | 1,4-Diphenyl-2-butene-1,4-dione | 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 | 34.14 Ų | RDKit |
| LogP | 3.3084000000000016 | RDKit |
| Molar Refractivity | 70.68500000000003 | RDKit |
