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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
Names and Synonyms:
2-Chlorodibenz[B,F][1,4]Oxazepin-11(10H)-One
Dibenz[b,f][1,4]oxazepin-11(10H)-one, 2-chloro-
2-Chlorodibenz[b,f][1,4]oxazepin-11(10H)-one
Identifiers:
SMILES:
OC1=Nc2ccccc2Oc2ccc(Cl)cc21
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)
Key Properties
Melting Point
242-244 °C
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 | 245.66 g/mol | CAS Common Chemistry |
| 245.66499999999996 g/mol | RDKit | |
| 245.024356176 g/mol | RDKit | |
| 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 |
| Melting Point | 242-244 °C | 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 |
| LogP | 4.082000000000002 | RDKit |
| Molar Refractivity | 66.79380000000002 | RDKit |
