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10-Methoxy-5H-Dibenz[B,F]Azepine
CAS: 4698-11-7 | C15H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4698-11-7
Molecular Formula:
C15H13NO
Molecular Mass:
223.27 g/mol
Names and Synonyms:
10-Methoxy-5H-Dibenz[B,F]Azepine
5H-Dibenz[b,f]azepine, 10-methoxy-
10-Methoxy-5H-dibenzo[b,f]azepine
10-Methoxy-5H-dibenz[b,f]azepine
Identifiers:
SMILES:
COC1=Cc2ccccc2Nc2ccccc21
InChI:
InChI=1S/C15H13NO/c1-17-15-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15/h2-10,16H,1H3
Key Properties
Melting Point
124 °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 | 223.27 g/mol | CAS Common Chemistry |
| 223.275 g/mol | RDKit | |
| 223.099714036 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=2C=CC=CC2NC=3C=CC=CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO/c1-17-15-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15/h2-10,16H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKHZWXLOSIGIGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | 10-Methoxy-5H-dibenz[b,f]azepine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| LogP | 3.8881000000000023 | RDKit |
| Molar Refractivity | 71.04670000000003 | RDKit |
