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Molecule
1,3-Dibenzoylbenzene
CAS: 3770-82-9 · C20H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3770-82-9
- Molecular Formula
- C20H14O2
- Molecular Mass
- 286.33 g/mol
Identifiers
CAS Registry Number
3770-82-9
SMILES
O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)c1
InChI Key
MJQHDSIEDGPFAM-UHFFFAOYSA-N
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
Names and Synonyms
- 1,3-Dibenzoylbenzene Synonym
- Methanone, 1,1′-(1,3-phenylene)bis[1-phenyl- Synonym
- Benzene, m-dibenzoyl- Synonym
- Methanone, 1,3-phenylenebis[phenyl- Synonym
- 1,1′-(1,3-Phenylene)bis[1-phenylmethanone] Synonym
- m-Benzoylbenzophenone Synonym
- m-Dibenzoylbenzene Synonym
- 1,3-Dibenzoylbenzene Synonym
- 3-Benzoylbenzophenone Synonym
- NSC 43091 Synonym
- NSC 631642 Synonym
- 1,3-Phenylenebis(phenylmethanone) Synonym
- (3-Benzoylphenyl)-phenylmethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.33 g/mol | CAS Common Chemistry |
| 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 |
| 4.1486 | RDKit | |
| Molar Refractivity | 86.19100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 286.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 286.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14O2.
