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Molecule
4-Chloro-3-(Chlorosulfonyl)-5-Nitrobenzoic Acid
CAS: 22892-95-1 · C7H3Cl2NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22892-95-1
- Molecular Formula
- C7H3Cl2NO6S
- Molecular Mass
- 300.08 g/mol
Identifiers
CAS Registry Number
22892-95-1
SMILES
O=C(O)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1
InChI Key
AFRAGFLBINOHDV-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Chloro-3-(Chlorosulfonyl)-5-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 4-chloro-3-(chlorosulfonyl)-5-nitro- Synonym
- 4-Chloro-3-(chlorosulfonyl)-5-nitrobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.08 g/mol | CAS Common Chemistry |
| 300.075 g/mol | RDKit | |
| 300.062 g/mol | chempirical lib | |
| 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 |
| 114.58 Ų | RDKit | |
| LogP | 1.8739000000000001 | RDKit |
| 1.8739 | RDKit | |
| Molar Refractivity | 58.10450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 298.90581317600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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.
External Resources
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MW = 300.08 g/mol. Edit any field — others recompute live.
