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3-(Aminosulfonyl)-4-Chlorobenzoyl Chloride
CAS: 70049-77-3 | C7H5Cl2NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70049-77-3
Molecular Formula:
C7H5Cl2NO3S
Molecular Mass:
254.09 g/mol
Names and Synonyms:
3-(Aminosulfonyl)-4-Chlorobenzoyl Chloride
Benzoyl chloride, 3-(aminosulfonyl)-4-chloro-
Benzoyl chloride, 4-chloro-3-sulfamoyl-
3-(Aminosulfonyl)-4-chlorobenzoyl chloride
4-Chloro-3-sulfamoylbenzoyl chloride
Identifiers:
SMILES:
NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl
InChI:
InChI=1S/C7H5Cl2NO3S/c8-5-2-1-4(7(9)11)3-6(5)14(10,12)13/h1-3H,(H2,10,12,13)
Key Properties
Melting Point
158-160 °C
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 | 254.09 g/mol | CAS Common Chemistry |
| 254.094 g/mol | RDKit | |
| 252.93671938 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=CC=C(Cl)C(=C1)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO3S/c8-5-2-1-4(7(9)11)3-6(5)14(10,12)13/h1-3H,(H2,10,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SCYSJFKWFQZRJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | 3-(Aminosulfonyl)-4-chlorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.23 Ų | RDKit |
| LogP | 1.3664000000000005 | RDKit |
| Molar Refractivity | 53.00870000000001 | RDKit |
