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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
Names and Synonyms:
Halazone
Benzoic acid, 4-[(dichloroamino)sulfonyl]-
Benzoic acid, p-(dichlorosulfamoyl)-
Halazone
4-[(Dichloroamino)sulfonyl]benzoic acid
p-(Dichlorosulfamoyl)benzoic acid
p-(N,N-Dichlorosulfamyl)benzoic acid
Pantocid
p-Sulfondichloramidobenzoic acid
Pantocide
Pantosid
p-(N,N-Dichlorosulfamoyl)benzoic acid
Halazon
Pentocid
Zeptabs
4-Carboxy-N,N-dichlorobenzenesulfonamide
NSC 60717
Identifiers:
SMILES:
O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1
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)
Key Properties
Melting Point
195 °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 | 270.09 g/mol | CAS Common Chemistry |
| 270.09299999999996 g/mol | RDKit | |
| 268.93163400000003 g/mol | RDKit | |
| 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 |
| LogP | 1.6831 | RDKit |
| Molar Refractivity | 54.132100000000015 | RDKit |
