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Molecule
4-Bromo-3-Fluorobenzenesulfonyl Chloride
CAS: 351003-51-5 · C6H3BrClFO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 351003-51-5
- Molecular Formula
- C6H3BrClFO2S
- Molecular Mass
- 273.51 g/mol
Identifiers
CAS Registry Number
351003-51-5
SMILES
O=S(=O)(Cl)c1ccc(Br)c(F)c1
InChI Key
IZCXVIACMHTZNA-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClFO2S/c7-5-2-1-4(3-6(5)9)12(8,10)11/h1-3H
Names and Synonyms
- 4-Bromo-3-Fluorobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 4-bromo-3-fluoro- Synonym
- 4-Bromo-3-fluorobenzenesulfonyl chloride Synonym
- 3-Fluoro-4-bromobenzenesulfonyl chloride Synonym
- 4-Bromo-3-fluorobenzene-1-sulfonyl chloride Synonym
- 4-Bromo-3-fluorobenzene sulphonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.51 g/mol | CAS Common Chemistry |
| 273.5 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(Br)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClFO2S/c7-5-2-1-4(3-6(5)9)12(8,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=IZCXVIACMHTZNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3-fluorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.5157000000000007 | RDKit |
| 2.5157 | RDKit | |
| Molar Refractivity | 47.1388 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 271.87096833600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 273.51 g/mol. Edit any field — others recompute live.
