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Molecule
4-Bromo-3,5-Difluorobenzenesulfonyl Chloride
CAS: 518057-63-1 · C6H2BrClF2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 518057-63-1
- Molecular Formula
- C6H2BrClF2O2S
- Molecular Mass
- 291.50 g/mol
Identifiers
CAS Registry Number
518057-63-1
SMILES
O=S(=O)(Cl)c1cc(F)c(Br)c(F)c1
InChI Key
QCESOQYTNNRNNY-UHFFFAOYSA-N
InChI
InChI=1S/C6H2BrClF2O2S/c7-6-4(9)1-3(2-5(6)10)13(8,11)12/h1-2H
Names and Synonyms
- 4-Bromo-3,5-Difluorobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 4-bromo-3,5-difluoro- Synonym
- 4-Bromo-3,5-difluorobenzenesulfonyl chloride Synonym
- 4-Bromo-3,5-difluorobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.50 g/mol | CAS Common Chemistry |
| 291.5 g/mol | RDKit | |
| 291.49 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(F)=C(Br)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrClF2O2S/c7-6-4(9)1-3(2-5(6)10)13(8,11)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=QCESOQYTNNRNNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3,5-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 |
| 2.6548 | RDKit | |
| Molar Refractivity | 47.0968 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 289.861546524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 291.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2BrClF2O2S.
