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4-Bromo-2,5-Difluorobenzenesulfonyl Chloride
CAS: 207974-14-9 | C6H2BrClF2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
207974-14-9
Molecular Formula:
C6H2BrClF2O2S
Molecular Mass:
291.50 g/mol
Names and Synonyms:
4-Bromo-2,5-Difluorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-bromo-2,5-difluoro-
4-Bromo-2,5-difluorobenzenesulfonyl chloride
4-Bromo-2,5-difluorobenzene-1-sulfonyl chloride
2,5-Difluoro-4-bromobenzenesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cc(F)c(Br)cc1F
InChI:
InChI=1S/C6H2BrClF2O2S/c7-3-1-5(10)6(2-4(3)9)13(8,11)12/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 | 291.50 g/mol | CAS Common Chemistry |
| 291.5 g/mol | RDKit | |
| 289.861546524 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1C=C(F)C(Br)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrClF2O2S/c7-3-1-5(10)6(2-4(3)9)13(8,11)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=SBMKFWMFNIEPDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2,5-difluorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.6548000000000007 | RDKit |
| Molar Refractivity | 47.0968 | RDKit |
