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10,11-Dihydro-5H-Dibenz[B,F]Azepine
CAS: 494-19-9 | C14H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
494-19-9
Molecular Formula:
C14H13N
Molecular Mass:
195.26 g/mol
Names and Synonyms:
10,11-Dihydro-5H-Dibenz[B,F]Azepine
5H-Dibenz[b,f]azepine, 10,11-dihydro-
10,11-Dihydro-5H-dibenz[b,f]azepine
10,11-Dihydrodibenz[b,f]azepine
2,2′-Iminobibenzyl
2,2′-Iminodibenzyl
Iminobibenzyl
Iminodibenzyl
10,11-Dihydro-5H-dibenzo[b,f]azepine
NSC 72110
10,11-Dihydroiminostilbene
Identifiers:
SMILES:
c1ccc2c(c1)CCc1ccccc1N2
InChI:
InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2
Key Properties
Boiling Point
128-135 °C @ Press: 0.08 Torr
CAS Common Chemistry
Melting Point
108-109 °C @ Solvent: Ligroine
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 | 195.26 g/mol | CAS Common Chemistry |
| 195.26500000000001 g/mol | RDKit | |
| 195.104799416 g/mol | RDKit | |
| Boiling Point | 128-135 °C @ Press: 0.08 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC=3C=CC=CC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSMRRZONCYIFNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 10,11-Dihydro-5H-dibenz[b,f]azepine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.5288000000000013 | RDKit |
| Molar Refractivity | 63.57470000000003 | RDKit |
