Back to Search
Molecule
Dibenz[B,E]Oxepin-11(6H)-One
CAS: 4504-87-4 · C14H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4504-87-4
- Molecular Formula
- C14H10O2
- Molecular Mass
- 210.23 g/mol
Identifiers
CAS Registry Number
4504-87-4
SMILES
O=C1c2ccccc2COc2ccccc21
InChI Key
YUSHFLBKQQILNV-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
Names and Synonyms
- Dibenz[B,E]Oxepin-11(6H)-One Systematic Name
- Dibenz[b,e]oxepin-11(6H)-one Synonym
- 6,11-Dihydrodibenz[b,e]oxepin-11-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.232 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2OCC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YUSHFLBKQQILNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | Dibenz[b,e]oxepin-11(6H)-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.8100000000000005 | RDKit |
| 2.81 | RDKit | |
| Molar Refractivity | 60.64850000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 210.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 210.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O2.
