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5-Bromo-2-Thiophenesulfonyl Chloride
CAS: 55854-46-1 | C4H2BrClO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55854-46-1
Molecular Formula:
C4H2BrClO2S2
Molecular Mass:
261.55 g/mol
Names and Synonyms:
5-Bromo-2-Thiophenesulfonyl Chloride
2-Thiophenesulfonyl chloride, 5-bromo-
5-Bromo-2-thiophenesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(Br)s1
InChI:
InChI=1S/C4H2BrClO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H
Key Properties
Boiling Point
105-110 °C @ Press: 4 Torr
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 | 261.55 g/mol | CAS Common Chemistry |
| 261.549 g/mol | RDKit | |
| 259.836811084 g/mol | RDKit | |
| Boiling Point | 105-110 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C=1SC(Br)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2BrClO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=WGYBIEOLAFYDEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-thiophenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.4381000000000004 | RDKit |
| Molar Refractivity | 45.05780000000001 | RDKit |
