Back to Search
Molecule
2,4-Dinitrobenzenesulfenyl Chloride
CAS: 528-76-7 · C6H3ClN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 528-76-7
- Molecular Formula
- C6H3ClN2O4S
- Molecular Mass
- 234.62 g/mol
Identifiers
CAS Registry Number
528-76-7
SMILES
O=[N+]([O-])c1ccc(SCl)c([N+](=O)[O-])c1
InChI Key
GPXDNWQSQHFKRB-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2O4S/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H
Names and Synonyms
- 2,4-Dinitrobenzenesulfenyl Chloride Synonym
- Benzenesulfenyl chloride, 2,4-dinitro- Synonym
- 2,4-Dinitrobenzenesulfenyl chloride Synonym
- 2,4-Dinitrophenylsulfenyl chloride Synonym
- NSC 97092 Synonym
- 1-(Chlorosulfanyl)-2,4-dinitrobenzene Synonym
- (2,4-Dinitrophenyl) thiohypochlorite Synonym
- [(2,4-Dinitrophenyl)sulfanyl]chlorane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.62 g/mol | CAS Common Chemistry |
| 234.61999999999998 g/mol | RDKit | |
| 234.61 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(SCl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O4S/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GPXDNWQSQHFKRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 2,4-Dinitrobenzenesulfenyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.748900000000001 | RDKit |
| 2.7489 | RDKit | |
| Molar Refractivity | 51.460800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.950205256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 234.62 g/mol. Edit any field — others recompute live.
