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Molecule
6-Chloro-2-Naphthalenesulfonyl Chloride
CAS: 102153-63-9 · C10H6Cl2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102153-63-9
- Molecular Formula
- C10H6Cl2O2S
- Molecular Mass
- 261.13 g/mol
Identifiers
CAS Registry Number
102153-63-9
SMILES
O=S(=O)(Cl)c1ccc2cc(Cl)ccc2c1
InChI Key
IYFIYGSJZIICOZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Cl2O2S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H
Names and Synonyms
- 6-Chloro-2-Naphthalenesulfonyl Chloride Synonym
- 2-Naphthalenesulfonyl chloride, 6-chloro- Synonym
- 6-Chloro-2-naphthalenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.13 g/mol | CAS Common Chemistry |
| 261.129 g/mol | RDKit | |
| 261.116 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C2C=C(Cl)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Cl2O2S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=IYFIYGSJZIICOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 6-Chloro-2-naphthalenesulfonyl 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 | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.420700000000002 | RDKit |
| 3.4207 | RDKit | |
| Molar Refractivity | 61.996800000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 259.946555792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
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 = 261.13 g/mol. Edit any field — others recompute live.
