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3-Bromothiophenol
CAS: 6320-01-0 | C6H5BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6320-01-0
Molecular Formula:
C6H5BrS
Molecular Mass:
189.08 g/mol
Names and Synonyms:
3-Bromothiophenol
Benzenethiol, 3-bromo-
Benzenethiol, m-bromo-
3-Bromobenzenethiol
m-Bromobenzenethiol
m-Bromothiophenol
3-Bromothiophenol
NSC 32017
3-Bromobenzene-1-thiol
Identifiers:
SMILES:
Sc1cccc(Br)c1
InChI:
InChI=1S/C6H5BrS/c7-5-2-1-3-6(8)4-5/h1-4,8H
Key Properties
Boiling Point
119-121 °C @ Press: 20-22 Torr
CAS Common Chemistry
Melting Point
214-215 °C @ Solvent: Isopropanol
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 | |
| Boiling Point | 119-121 °C @ Press: 20-22 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrS/c7-5-2-1-3-6(8)4-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=HNGQQUDFJDROPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-215 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 3-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 |
