Back to Search
4-Chloro-3-(Chlorosulfonyl)-5-Nitrobenzoic Acid
CAS: 22892-95-1 | C7H3Cl2NO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22892-95-1
Molecular Formula:
C7H3Cl2NO6S
Molecular Mass:
300.08 g/mol
Names and Synonyms:
4-Chloro-3-(Chlorosulfonyl)-5-Nitrobenzoic Acid
Benzoic acid, 4-chloro-3-(chlorosulfonyl)-5-nitro-
4-Chloro-3-(chlorosulfonyl)-5-nitrobenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1
InChI:
InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)
Key Properties
Melting Point
193-194 °C (decomp)
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 | 300.08 g/mol | CAS Common Chemistry |
| 300.075 g/mol | RDKit | |
| 298.90581317600004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(Cl)=C(C1)S(=O)(=O)Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AFRAGFLBINOHDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C (decomp) | CAS Common Chemistry |
| Name | 4-Chloro-3-(chlorosulfonyl)-5-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 114.57999999999998 Ų | RDKit |
| LogP | 1.8739000000000001 | RDKit |
| Molar Refractivity | 58.10450000000001 | RDKit |
