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2-Nitrobenzenesulfenyl Chloride
CAS: 7669-54-7 | C6H4ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7669-54-7
Molecular Formula:
C6H4ClNO2S
Molecular Mass:
189.62 g/mol
Names and Synonyms:
2-Nitrobenzenesulfenyl Chloride
Benzenesulfenyl chloride, 2-nitro-
Benzenesulfenyl chloride, o-nitro-
2-Nitrobenzenesulfenyl chloride
2-Nitrophenylsulfenyl chloride
o-Nitrophenylsulfenyl chloride
o-Nitrobenzenesulfenyl chloride
o-Nitrobenzenesulphenyl chloride
2-Nitrophenylsulphenyl chloride
2-Nitrobenzenesulfenic acid chloride
NSC 16179
1-(Chlorosulfanyl)-2-nitrobenzene
(2-Nitrophenyl) thiohypochlorite
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1SCl
InChI:
InChI=1S/C6H4ClNO2S/c7-11-6-4-2-1-3-5(6)8(9)10/h1-4H
Key Properties
Melting Point
75 °C @ Solvent: Ligroine
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 | 189.62 g/mol | CAS Common Chemistry |
| 189.62299999999996 g/mol | RDKit | |
| 188.965127048 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1SCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO2S/c7-11-6-4-2-1-3-5(6)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NTNKNFHIAFDCSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-Nitrobenzenesulfenyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.840700000000001 | RDKit |
| Molar Refractivity | 44.80640000000002 | RDKit |
