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Molecule
4-Bromobenzo[B]Thiophene
CAS: 5118-13-8 · C8H5BrS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5118-13-8
- Molecular Formula
- C8H5BrS
- Molecular Mass
- 213.10 g/mol
Identifiers
CAS Registry Number
5118-13-8
SMILES
Brc1cccc2sccc12
InChI Key
QPBSEYFVZDMBFW-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
Names and Synonyms
- 4-Bromobenzo[B]Thiophene Systematic Name
- Benzo[b]thiophene, 4-bromo- Synonym
- 4-Bromobenzo[b]thiophene Synonym
- 4-Bromo-1-benzothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.10 g/mol | CAS Common Chemistry |
| 213.099 g/mol | RDKit | |
| 214.985 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=CC=CC=2SC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=QPBSEYFVZDMBFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromobenzo[b]thiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.663800000000001 | RDKit |
| 3.6638 | RDKit | |
| Molar Refractivity | 49.52500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.92953326 g/mol | RDKit |
| Boiling Point | 144 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 213.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrS.
