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1,3-Dibenzoylbenzene
CAS: 3770-82-9 | C20H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3770-82-9
Molecular Formula:
C20H14O2
Molecular Mass:
286.33 g/mol
Names and Synonyms:
1,3-Dibenzoylbenzene
Methanone, 1,1′-(1,3-phenylene)bis[1-phenyl-
Benzene, m-dibenzoyl-
Methanone, 1,3-phenylenebis[phenyl-
1,1′-(1,3-Phenylene)bis[1-phenylmethanone]
m-Benzoylbenzophenone
m-Dibenzoylbenzene
1,3-Dibenzoylbenzene
3-Benzoylbenzophenone
NSC 43091
NSC 631642
1,3-Phenylenebis(phenylmethanone)
(3-Benzoylphenyl)-phenylmethanone
Identifiers:
SMILES:
O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)c1
InChI:
InChI=1S/C20H14O2/c21-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(22)16-10-5-2-6-11-16/h1-14H
Key Properties
Melting Point
98 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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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=CC(=C2)C(=O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O2/c21-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(22)16-10-5-2-6-11-16/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=MJQHDSIEDGPFAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 1,3-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 |
