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Molecule
4-Bromodibenzothiophene
CAS: 97511-05-2 · C12H7BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 97511-05-2
- Molecular Formula
- C12H7BrS
- Molecular Mass
- 263.16 g/mol
Identifiers
CAS Registry Number
97511-05-2
SMILES
Brc1cccc2c1sc1ccccc12
InChI Key
GJXAVNQWIVUQOD-UHFFFAOYSA-N
InChI
InChI=1S/C12H7BrS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H
Names and Synonyms
- 4-Bromodibenzothiophene Systematic Name
- Dibenzothiophene, 4-bromo- Synonym
- 4-Bromodibenzothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.16 g/mol | CAS Common Chemistry |
| 263.159 g/mol | RDKit | |
| 265.045 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=CC=CC2=C1SC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7BrS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=GJXAVNQWIVUQOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromodibenzothiophene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.817000000000002 | RDKit |
| 4.817 | RDKit | |
| Molar Refractivity | 67.03100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 261.945183324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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
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MW = 263.16 g/mol. Edit any field — others recompute live.
