Back to Search
5-Amino-2-Chlorobenzenesulfonic Acid
CAS: 88-43-7 | C6H6ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-43-7
Molecular Formula:
C6H6ClNO3S
Molecular Mass:
207.64 g/mol
Names and Synonyms:
5-Amino-2-Chlorobenzenesulfonic Acid
Benzenesulfonic acid, 5-amino-2-chloro-
Metanilic acid, 6-chloro-
5-Amino-2-chlorobenzenesulfonic acid
p-Chloroaniline-m-sulfonic acid
4-Chloroaniline-3-sulfonic acid
4-Chloro-3-sulfoaniline
6-Chlorometanilic acid
3-Amino-6-chlorobenzenesulfonic acid
1-Amino-4-chlorobenzene-3-sulfonic acid
NSC 15346
Identifiers:
SMILES:
Nc1ccc(Cl)c(S(=O)(=O)O)c1
InChI:
InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
Key Properties
Melting Point
>310 °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 | 207.64 g/mol | CAS Common Chemistry |
| 207.638 g/mol | RDKit | |
| 206.975691732 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VPXCXBHLKDPWQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >310 °C (decomp) | CAS Common Chemistry |
| Name | 5-Amino-2-chlorobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.1689000000000003 | RDKit |
| Molar Refractivity | 45.67900000000001 | RDKit |
