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5-Bromo-6-Chloro-3-Pyridinesulfonyl Chloride
CAS: 216394-05-7 | C5H2BrCl2NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
216394-05-7
Molecular Formula:
C5H2BrCl2NO2S
Molecular Mass:
290.95 g/mol
Names and Synonyms:
5-Bromo-6-Chloro-3-Pyridinesulfonyl Chloride
3-Pyridinesulfonyl chloride, 5-bromo-6-chloro-
5-Bromo-6-chloro-3-pyridinesulfonyl chloride
5-Bromo-6-chloropyridine-3-sulfonyl chloride
3-Bromo-2-chloropyridine-5-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cnc(Cl)c(Br)c1
InChI:
InChI=1S/C5H2BrCl2NO2S/c6-4-1-3(12(8,10)11)2-9-5(4)7/h1-2H
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 | 290.95 g/mol | CAS Common Chemistry |
| 290.953 g/mol | RDKit | |
| 288.836666764 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CN=C(Cl)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2BrCl2NO2S/c6-4-1-3(12(8,10)11)2-9-5(4)7/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=TURGMVYIESHZBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-6-chloro-3-pyridinesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| LogP | 2.4250000000000007 | RDKit |
| Molar Refractivity | 49.985800000000005 | RDKit |
