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Molecule
Dibenzo[A,D]Cyclohepten-5-One
CAS: 2222-33-5 · C15H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2222-33-5
- Molecular Formula
- C15H10O
- Molecular Mass
- 206.24 g/mol
Identifiers
CAS Registry Number
2222-33-5
SMILES
O=c1c2ccccc2ccc2ccccc12
InChI Key
SNVTZAIYUGUKNI-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H
Names and Synonyms
- Dibenzo[A,D]Cyclohepten-5-One Systematic Name
- 5H-Dibenzo[a,d]cyclohepten-5-one Synonym
- 2,3:6,7-Dibenzotropone Synonym
- Dibenzo[a,d]cyclohepten-5-one Synonym
- 5H-Dibenzo[a,d]cycloheptenone Synonym
- Dibenzosuberenone Synonym
- 5-Dibenzosuberenone Synonym
- NSC 86151 Synonym
- Didehydrodibenzosuberone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.24 g/mol | CAS Common Chemistry |
| 206.244 g/mol | RDKit | |
| 207.252 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C=CC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=SNVTZAIYUGUKNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88.4-89.2 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Dibenzo[a,d]cyclohepten-5-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.353200000000002 | RDKit |
| 3.3532 | RDKit | |
| Molar Refractivity | 67.72400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.07316494 g/mol | RDKit |
| Boiling Point | 220 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 206.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O.
