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2-Amino-5-Chlorobenzenesulfonic Acid
CAS: 133-74-4 | C6H6ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133-74-4
Molecular Formula:
C6H6ClNO3S
Molecular Mass:
207.64 g/mol
Names and Synonyms:
2-Amino-5-Chlorobenzenesulfonic Acid
Benzenesulfonic acid, 2-amino-5-chloro-
2-Amino-5-chlorobenzenesulfonic acid
p-Chloroaniline-o-sulfonic acid
4-Chloroaniline-2-sulfonic acid
1-Amino-4-chloro-2-benzenesulfonic acid
2-Amino-5-chlorobenzene-1-sulfonic acid
Identifiers:
SMILES:
Nc1ccc(Cl)cc1S(=O)(=O)O
InChI:
InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
Key Properties
Melting Point
>325 °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(Cl)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZCGVPUAAMCMLTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >325 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-5-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 |
