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Molecule
11-Chlorodibenzo[B,F][1,4]Thiazepine
CAS: 13745-86-3 · C13H8ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13745-86-3
- Molecular Formula
- C13H8ClNS
- Molecular Mass
- 245.73 g/mol
Identifiers
CAS Registry Number
13745-86-3
SMILES
ClC1=Nc2ccccc2Sc2ccccc21
InChI Key
ZFOZNNFYECYUQB-UHFFFAOYSA-N
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
Names and Synonyms
- 11-Chlorodibenzo[B,F][1,4]Thiazepine Synonym
- Dibenzo[b,f][1,4]thiazepine, 11-chloro- Synonym
- 11-Chlorodibenzo[b,f][1,4]thiazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.73 g/mol | CAS Common Chemistry |
| 245.73399999999998 g/mol | RDKit | |
| 245.734 g/mol | RDKit | |
| 247.617 g/mol | chempirical lib | |
| 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 |
| 4.4683 | RDKit | |
| Molar Refractivity | 69.05700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.006597936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 245.73 g/mol. Edit any field — others recompute live.
