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4-Bromo-3-(Trifluoromethyl)Benzenesulfonyl Chloride
CAS: 351003-47-9 | C7H3BrClF3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
351003-47-9
Molecular Formula:
C7H3BrClF3O2S
Molecular Mass:
323.52 g/mol
Names and Synonyms:
4-Bromo-3-(Trifluoromethyl)Benzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-bromo-3-(trifluoromethyl)-
4-Bromo-3-(trifluoromethyl)benzenesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(Br)c(C(F)(F)F)c1
InChI:
InChI=1S/C7H3BrClF3O2S/c8-6-2-1-4(15(9,13)14)3-5(6)7(10,11)12/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.52 g/mol | CAS Common Chemistry |
| 323.517 g/mol | RDKit | |
| 321.86777477600003 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(Br)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClF3O2S/c8-6-2-1-4(15(9,13)14)3-5(6)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QCFIMBHKZZLZAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3-(trifluoromethyl)benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.3954000000000004 | RDKit |
| Molar Refractivity | 52.1828 | RDKit |
