Back to Search
2-Chlorodibenz[B,F][1,4]Oxazepin-11(10H)-One
CAS: 3158-91-6 | C13H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3158-91-6
- Molecular Formula
- C13H8ClNO2
- Molecular Mass
- 245.66 g/mol
Identifiers
CAS Registry Number
3158-91-6
SMILES
OC1=Nc2ccccc2Oc2ccc(Cl)cc21
InChI Key
ZAGINEPNYIZLLO-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClNO2/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16)
Names and Synonyms
- 2-Chlorodibenz[B,F][1,4]Oxazepin-11(10H)-One Systematic Name
- Dibenz[b,f][1,4]oxazepin-11(10H)-one, 2-chloro- Synonym
- 2-Chlorodibenz[b,f][1,4]oxazepin-11(10H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 242-244 °C | CAS Common Chemistry |
| Molecular Mass | 245.66 g/mol | CAS Common Chemistry |
| 245.66499999999996 g/mol | RDKit | |
| 245.665 g/mol | RDKit | |
| 245.662 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC=2C=CC=CC2OC3=CC=C(Cl)C=C31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8ClNO2/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZAGINEPNYIZLLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chlorodibenz[b,f][1,4]oxazepin-11(10H)-one | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 4.082000000000002 | RDKit |
| 4.082 | RDKit | |
| Molar Refractivity | 66.79380000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.024356176 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.
