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6-Chloro-2-Naphthalenesulfonyl Chloride
CAS: 102153-63-9 | C10H6Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102153-63-9
Molecular Formula:
C10H6Cl2O2S
Molecular Mass:
261.13 g/mol
Names and Synonyms:
6-Chloro-2-Naphthalenesulfonyl Chloride
2-Naphthalenesulfonyl chloride, 6-chloro-
6-Chloro-2-naphthalenesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc2cc(Cl)ccc2c1
InChI:
InChI=1S/C10H6Cl2O2S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H
Key Properties
Melting Point
108 °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 | 261.13 g/mol | CAS Common Chemistry |
| 261.129 g/mol | RDKit | |
| 259.946555792 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 61.996800000000015 | RDKit |
