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Dibenzosuberone
CAS: 1210-35-1 | C15H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1210-35-1
Molecular Formula:
C15H12O
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Dibenzosuberone
5H-Dibenzo[a,d]cyclohepten-5-one, 10,11-dihydro-
10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one
Dibenzosuberone
Dibenzocycloheptenone
Dibenzo[a,d]cycloheptadien-5-one
Dibenzo[a,d]cyclohepta[1,4]dien-5-one
10,11-Dihydrodibenzo[a,d]cyclohepten-5-one
10,11-Dihydro-5H-dibenzo[a,d]cycloheptan-5-one
2,3:6,7-Dibenzosuberone
Dibenzosuberan-5-one
10,11-Dihydro-5H-dibenzo[a,d]cycloheptatrien-5-one
NSC 49727
10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-one
Identifiers:
SMILES:
O=C1c2ccccc2CCc2ccccc21
InChI:
InChI=1S/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8H,9-10H2
Key Properties
Boiling Point
203-204 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
30 °C
CAS Common Chemistry
Density
1.16 g/cm³
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 | 208.26 g/mol | CAS Common Chemistry |
| 208.088815004 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1635 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 203-204 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2CCC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BMVWCPGVLSILMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | Dibenzosuberone | 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 | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0162000000000013 | RDKit |
| Molar Refractivity | 63.72450000000003 | RDKit |
