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Molecule
2-Nitrobenzenesulfenyl Chloride
CAS: 7669-54-7 · C6H4ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7669-54-7
- Molecular Formula
- C6H4ClNO2S
- Molecular Mass
- 189.62 g/mol
Identifiers
CAS Registry Number
7669-54-7
SMILES
O=[N+]([O-])c1ccccc1SCl
InChI Key
NTNKNFHIAFDCSJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO2S/c7-11-6-4-2-1-3-5(6)8(9)10/h1-4H
Names and Synonyms
- 2-Nitrobenzenesulfenyl Chloride Synonym
- Benzenesulfenyl chloride, 2-nitro- Synonym
- Benzenesulfenyl chloride, o-nitro- Synonym
- 2-Nitrobenzenesulfenyl chloride Synonym
- 2-Nitrophenylsulfenyl chloride Synonym
- o-Nitrophenylsulfenyl chloride Synonym
- o-Nitrobenzenesulfenyl chloride Synonym
- o-Nitrobenzenesulphenyl chloride Synonym
- 2-Nitrophenylsulphenyl chloride Synonym
- 2-Nitrobenzenesulfenic acid chloride Synonym
- NSC 16179 Synonym
- 1-(Chlorosulfanyl)-2-nitrobenzene Synonym
- (2-Nitrophenyl) thiohypochlorite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.62 g/mol | CAS Common Chemistry |
| 189.62299999999996 g/mol | RDKit | |
| 189.623 g/mol | RDKit | |
| 189.613 g/mol | chempirical lib | |
| 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 |
| 2.8407 | RDKit | |
| Molar Refractivity | 44.80640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.965127048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 189.62 g/mol. Edit any field — others recompute live.
