Back to Search
Dibenzo[A,D]Cyclohepten-5-One
CAS: 2222-33-5 | C15H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2222-33-5
Molecular Formula:
C15H10O
Molecular Mass:
206.24 g/mol
Names and Synonyms:
Dibenzo[A,D]Cyclohepten-5-One
5H-Dibenzo[a,d]cyclohepten-5-one
2,3:6,7-Dibenzotropone
Dibenzo[a,d]cyclohepten-5-one
5H-Dibenzo[a,d]cycloheptenone
Dibenzosuberenone
5-Dibenzosuberenone
NSC 86151
Didehydrodibenzosuberone
Identifiers:
SMILES:
O=c1c2ccccc2ccc2ccccc12
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
Key Properties
Boiling Point
220 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
88.4-89.2 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 206.24 g/mol | CAS Common Chemistry |
| 206.244 g/mol | RDKit | |
| 206.07316494 g/mol | RDKit | |
| Boiling Point | 220 °C @ Press: 8 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 67.72400000000003 | RDKit |
