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4-Bromothiophenol
CAS: 106-53-6 | C6H5BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-53-6
Molecular Formula:
C6H5BrS
Molecular Mass:
189.08 g/mol
Names and Synonyms:
4-Bromothiophenol
Benzenethiol, 4-bromo-
Benzenethiol, p-bromo-
4-Bromobenzenethiol
4-Bromothiophenol
p-Bromobenzenethiol
p-Bromothiophenol
p-Bromophenyl thiol
4-Bromophenylthiol
NSC 229563
NSC 32018
1-Bromo-4-mercaptobenzene
4-Bromobenzene-1-thiol
Identifiers:
SMILES:
Sc1ccc(Br)cc1
InChI:
InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
Key Properties
Boiling Point
230.5 °C
CAS Common Chemistry
Melting Point
73 °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 | 189.08 g/mol | CAS Common Chemistry |
| 189.077 g/mol | RDKit | |
| 187.92953326 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 41.39400000000001 | RDKit |
