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11-Chlorodibenzo[B,F][1,4]Thiazepine
CAS: 13745-86-3 | C13H8ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13745-86-3
Molecular Formula:
C13H8ClNS
Molecular Mass:
245.73 g/mol
Names and Synonyms:
11-Chlorodibenzo[B,F][1,4]Thiazepine
Dibenzo[b,f][1,4]thiazepine, 11-chloro-
11-Chlorodibenzo[b,f][1,4]thiazepine
Identifiers:
SMILES:
ClC1=Nc2ccccc2Sc2ccccc21
InChI:
InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
Key Properties
Melting Point
110-111 °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 | 245.73 g/mol | CAS Common Chemistry |
| 245.73399999999998 g/mol | RDKit | |
| 245.006597936 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=2C=CC=CC2SC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZFOZNNFYECYUQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | 11-Chlorodibenzo[b,f][1,4]thiazepine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 4.468300000000002 | RDKit |
| Molar Refractivity | 69.05700000000003 | RDKit |
