Back to Search
Molecule
1-(3-Chloro-10,11-Dihydro-5H-Dibenz[B,F]Azepin-5-Yl)Ethanone
CAS: 25961-11-9 · C16H14ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25961-11-9
- Molecular Formula
- C16H14ClNO
- Molecular Mass
- 271.75 g/mol
Identifiers
CAS Registry Number
25961-11-9
SMILES
CC(=O)N1c2ccccc2CCc2ccc(Cl)cc21
InChI Key
NMZOSOMVILZBJL-UHFFFAOYSA-N
InChI
InChI=1S/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3
Names and Synonyms
- 1-(3-Chloro-10,11-Dihydro-5H-Dibenz[B,F]Azepin-5-Yl)Ethanone Synonym
- Ethanone, 1-(3-chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)- Synonym
- 5H-Dibenz[b,f]azepine, 5-acetyl-3-chloro-10,11-dihydro- Synonym
- 1-(3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)ethanone Synonym
- 5-Acetyl-3-chloroiminodibenzyl Synonym
- 5-Acetyl-3-chloro-10,11-dihydro-5H-dibenz[b,f]azepine Synonym
- 1-(3-Chloro-10,11-dihydrodibenzo[b,f]azepin-5-yl)ethanone Synonym
- 5-Acetyl-3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.75 g/mol | CAS Common Chemistry |
| 271.74699999999996 g/mol | RDKit | |
| 271.747 g/mol | RDKit | |
| 271.744 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1C=2C=CC=CC2CCC3=CC=C(Cl)C=C31)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NMZOSOMVILZBJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | 1-(3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 4.123200000000003 | RDKit |
| 4.1232 | RDKit | |
| Molar Refractivity | 78.12200000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 271.076391748 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.
External Resources
Convert
Quick conversion
MW = 271.75 g/mol. Edit any field — others recompute live.
