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4-Fluorobenzenesulfonyl Chloride
CAS: 349-88-2 | C6H4ClFO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
349-88-2
Molecular Formula:
C6H4ClFO2S
Molecular Mass:
194.61 g/mol
Names and Synonyms:
4-Fluorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-fluoro-
Benzenesulfonyl chloride, p-fluoro-
4-Fluorobenzenesulfonyl chloride
p-Fluorobenzenesulfonyl chloride
4-Fluorophenylsulfonyl chloride
p-Fluorophenylsulfonyl chloride
NSC 140128
4-Fluorobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(F)cc1
InChI:
InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H
Key Properties
Boiling Point
89-89.5 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
30 °C
CAS Common Chemistry
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 | 194.61 g/mol | CAS Common Chemistry |
| 194.614 g/mol | RDKit | |
| 193.960456268 g/mol | RDKit | |
| 194.604 g/mol | chempirical lib | |
| Boiling Point | 89-89.5 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BFXHJFKKRGVUMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 |
| 66.14 Ų | chempirical lib | |
| LogP | 1.7531999999999999 | RDKit |
| 1.7532 | RDKit | |
| 2.15 | chempirical lib | |
| Molar Refractivity | 39.438800000000015 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
