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4-Amino-6-Chloro-1,3-Benzenedisulfonyl Dichloride
CAS: 671-89-6 | C6H4Cl3NO4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
671-89-6
Molecular Formula:
C6H4Cl3NO4S2
Molecular Mass:
324.59 g/mol
Names and Synonyms:
4-Amino-6-Chloro-1,3-Benzenedisulfonyl Dichloride
1,3-Benzenedisulfonyl dichloride, 4-amino-6-chloro-
m-Benzenedisulfonyl chloride, 4-amino-6-chloro-
4-Amino-6-chloro-1,3-benzenedisulfonyl dichloride
5-Chloroaniline-2,4-disulfonyl dichloride
4-Amino-6-chloro-1,3-benzenedisulfonyl chloride
5-Chloro-2,4-dichlorosulfonylaniline
Identifiers:
SMILES:
Nc1cc(Cl)c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl
InChI:
InChI=1S/C6H4Cl3NO4S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2H,10H2
Key Properties
Melting Point
130-132 °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 | 324.59 g/mol | CAS Common Chemistry |
| 324.59400000000005 g/mol | RDKit | |
| 322.864732648 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1C=C(C(N)=CC1Cl)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl3NO4S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YIZXGHNDQUYDDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | 4-Amino-6-chloro-1,3-benzenedisulfonyl dichloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.30000000000001 Ų | RDKit |
| LogP | 1.7772000000000001 | RDKit |
| Molar Refractivity | 61.942000000000014 | RDKit |
