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1-Naphthalenesulfonyl Chloride
CAS: 85-46-1 | C10H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-46-1
Molecular Formula:
C10H7ClO2S
Molecular Mass:
226.68 g/mol
Names and Synonyms:
1-Naphthalenesulfonyl Chloride
1-Naphthalenesulfonyl chloride
α-Naphthalenesulfochloride
α-Naphthalenesulfonyl chloride
1-Naphthylsulfonyl chloride
1-Chlorosulfonylnaphthalene
NSC 74636
Naphthyl-sulphonyl chloride
Naphthalen-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cccc2ccccc12
InChI:
InChI=1S/C10H7ClO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Key Properties
Melting Point
68 °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 | 226.68 g/mol | CAS Common Chemistry |
| 226.68400000000003 g/mol | RDKit | |
| 225.985528144 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=DASJFYAPNPUBGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 1-Naphthalenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.7673000000000014 | RDKit |
| Molar Refractivity | 56.98680000000002 | RDKit |
