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Molecule
Halazone
CAS: 80-13-7 · C7H5Cl2NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-13-7
- Molecular Formula
- C7H5Cl2NO4S
- Molecular Mass
- 270.09 g/mol
Identifiers
CAS Registry Number
80-13-7
SMILES
O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1
InChI Key
XPDVQPODLRGWPL-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2NO4S/c8-10(9)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
Names and Synonyms
- Halazone Common Name
- Benzoic acid, 4-[(dichloroamino)sulfonyl]- Synonym
- Benzoic acid, p-(dichlorosulfamoyl)- Synonym
- Halazone Synonym
- 4-[(Dichloroamino)sulfonyl]benzoic acid Synonym
- p-(Dichlorosulfamoyl)benzoic acid Synonym
- p-(N,N-Dichlorosulfamyl)benzoic acid Synonym
- Pantocid Synonym
- p-Sulfondichloramidobenzoic acid Synonym
- Pantocide Synonym
- Pantosid Synonym
- p-(N,N-Dichlorosulfamoyl)benzoic acid Synonym
- Halazon Synonym
- Pentocid Synonym
- Zeptabs Synonym
- 4-Carboxy-N,N-dichlorobenzenesulfonamide Synonym
- NSC 60717 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.09 g/mol | CAS Common Chemistry |
| 270.09299999999996 g/mol | RDKit | |
| 270.093 g/mol | RDKit | |
| 270.08 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Halazone | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)S(=O)(=O)N(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO4S/c8-10(9)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XPDVQPODLRGWPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) | CAS Common Chemistry |
| Name | Halazone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.67999999999999 Ų | RDKit |
| 74.68 Ų | RDKit | |
| LogP | 1.6831 | RDKit |
| 1.58 | chempirical lib | |
| Molar Refractivity | 54.132100000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 268.93163400000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 270.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl2NO4S.
