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Molecule
2,5-Difluorobenzenesulfonyl Chloride
CAS: 26120-86-5 · C6H3ClF2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26120-86-5
- Molecular Formula
- C6H3ClF2O2S
- Molecular Mass
- 212.60 g/mol
Identifiers
CAS Registry Number
26120-86-5
SMILES
O=S(=O)(Cl)c1cc(F)ccc1F
InChI Key
CELLJWUVMKEJDY-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClF2O2S/c7-12(10,11)6-3-4(8)1-2-5(6)9/h1-3H
Names and Synonyms
- 2,5-Difluorobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 2,5-difluoro- Synonym
- 2,5-Difluorobenzenesulfonyl chloride Synonym
- 2,5-Difluorobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.60 g/mol | CAS Common Chemistry |
| 212.60399999999998 g/mol | RDKit | |
| 212.604 g/mol | RDKit | |
| 212.594 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(F)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClF2O2S/c7-12(10,11)6-3-4(8)1-2-5(6)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CELLJWUVMKEJDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Difluorobenzenesulfonyl 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 | 1.8923000000000003 | RDKit |
| 1.8923 | RDKit | |
| Molar Refractivity | 39.396800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.951034456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 212.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClF2O2S.
