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Molecule
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
Identifiers
CAS Registry Number
494-19-9
SMILES
c1ccc2c(c1)CCc1ccccc1N2
InChI Key
ZSMRRZONCYIFNB-UHFFFAOYSA-N
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
Names and Synonyms
- 10,11-Dihydro-5H-Dibenz[B,F]Azepine Systematic Name
- 5H-Dibenz[b,f]azepine, 10,11-dihydro- Synonym
- 10,11-Dihydro-5H-dibenz[b,f]azepine Synonym
- 10,11-Dihydrodibenz[b,f]azepine Synonym
- 2,2′-Iminobibenzyl Synonym
- 2,2′-Iminodibenzyl Synonym
- Iminobibenzyl Synonym
- Iminodibenzyl Synonym
- 10,11-Dihydro-5H-dibenzo[b,f]azepine Synonym
- NSC 72110 Synonym
- 10,11-Dihydroiminostilbene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.26 g/mol | CAS Common Chemistry |
| 195.26500000000001 g/mol | RDKit | |
| 195.265 g/mol | RDKit | |
| 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 |
| 3.5288 | RDKit | |
| Molar Refractivity | 63.57470000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 195.104799416 g/mol | RDKit |
| Boiling Point | 128-135 °C @ 0.08 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 195.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13N.
