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1,4-Dibenzoylbenzene
CAS: 3016-97-5 | C20H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3016-97-5
Molecular Formula:
C20H14O2
Molecular Mass:
286.33 g/mol
Names and Synonyms:
1,4-Dibenzoylbenzene
Methanone, 1,1′-(1,4-phenylene)bis[1-phenyl-
Benzene, p-dibenzoyl-
Methanone, 1,4-phenylenebis[phenyl-
1,1′-(1,4-Phenylene)bis[1-phenylmethanone]
1,4-Dibenzoylbenzene
Terephthalophenone
p-Benzoylbenzophenone
p-Dibenzoylbenzene
4-Benzoylbenzophenone
NSC 631643
1,4-Phenylenebis(phenylmethanone)
(4-Benzoylphenyl)-phenylmethanone
(4-Benzoyl-phenyl)-phenyl-methanone
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
InChI:
InChI=1S/C20H14O2/c21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16/h1-14H
Key Properties
Melting Point
160-161 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 | 286.33 g/mol | CAS Common Chemistry |
| 286.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C(=O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O2/c21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=NPENBPVOAXERED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 1,4-Dibenzoylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.148600000000003 | RDKit |
| Molar Refractivity | 86.19100000000002 | RDKit |
