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Molecule
4-Bromothiophenol
CAS: 106-53-6 · C6H5BrS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-53-6
- Molecular Formula
- C6H5BrS
- Molecular Mass
- 189.08 g/mol
Identifiers
CAS Registry Number
106-53-6
SMILES
Sc1ccc(Br)cc1
InChI Key
FTBCOQFMQSTCQQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
Names and Synonyms
- 4-Bromothiophenol Synonym
- Benzenethiol, 4-bromo- Synonym
- Benzenethiol, p-bromo- Synonym
- 4-Bromobenzenethiol Synonym
- 4-Bromothiophenol Synonym
- p-Bromobenzenethiol Synonym
- p-Bromothiophenol Synonym
- p-Bromophenyl thiol Synonym
- 4-Bromophenylthiol Synonym
- NSC 229563 Synonym
- NSC 32018 Synonym
- 1-Bromo-4-mercaptobenzene Synonym
- 4-Bromobenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.08 g/mol | CAS Common Chemistry |
| 189.077 g/mol | RDKit | |
| 190.963 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Bromothiophenol | CAS Common Chemistry |
| Boiling Point | 230.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(S)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=FTBCOQFMQSTCQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 4-Bromothiophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.737800000000001 | RDKit |
| 2.7378 | RDKit | |
| Molar Refractivity | 41.39400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.92953326 g/mol | RDKit |
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 = 189.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrS.
