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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
Names and Synonyms:
1-(3-Chloro-10,11-Dihydro-5H-Dibenz[B,F]Azepin-5-Yl)Ethanone
Ethanone, 1-(3-chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-
5H-Dibenz[b,f]azepine, 5-acetyl-3-chloro-10,11-dihydro-
1-(3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)ethanone
5-Acetyl-3-chloroiminodibenzyl
5-Acetyl-3-chloro-10,11-dihydro-5H-dibenz[b,f]azepine
1-(3-Chloro-10,11-dihydrodibenzo[b,f]azepin-5-yl)ethanone
5-Acetyl-3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
Identifiers:
SMILES:
CC(=O)N1c2ccccc2CCc2ccc(Cl)cc21
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
Key Properties
Melting Point
126 °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 | 271.75 g/mol | CAS Common Chemistry |
| 271.74699999999996 g/mol | RDKit | |
| 271.076391748 g/mol | RDKit | |
| 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 |
| LogP | 4.123200000000003 | RDKit |
| Molar Refractivity | 78.12200000000004 | RDKit |
