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4-Bromobenzenesulfonyl Chloride
CAS: 98-58-8 | C6H4BrClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-58-8
Molecular Formula:
C6H4BrClO2S
Molecular Mass:
255.52 g/mol
Names and Synonyms:
4-Bromobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-bromo-
Benzenesulfonyl chloride, p-bromo-
4-Bromobenzenesulfonyl chloride
p-Bromobenzenesulfonyl chloride
p-Bromophenylsulfonyl chloride
Brosyl chloride
p-Brosyl chloride
4-Bromophenylsulfonyl chloride
(4-Bromophenyl)chlorosulfone
NSC 4506
4-Bromobenzene-1-sulfonyl chloride
4′-Bromobenzenesulfonyl chloride
4-Bromo-phenylsulphonylchloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(Br)cc1
InChI:
InChI=1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
Key Properties
Boiling Point
180 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
76 °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 | 255.52 g/mol | CAS Common Chemistry |
| 253.880390148 g/mol | RDKit | |
| Boiling Point | 180 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=KMMHZIBWCXYAAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 4-Bromobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.3766000000000007 | RDKit |
| Molar Refractivity | 47.18080000000001 | RDKit |
