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3-Amino-4-Chlorobenzenesulfonic Acid
CAS: 98-36-2 | C6H6ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-36-2
Molecular Formula:
C6H6ClNO3S
Molecular Mass:
207.64 g/mol
Names and Synonyms:
3-Amino-4-Chlorobenzenesulfonic Acid
Benzenesulfonic acid, 3-amino-4-chloro-
Metanilic acid, 4-chloro-
3-Amino-4-chlorobenzenesulfonic acid
4-Chlorometanilic acid
2-Chloroaniline-5-sulfonic acid
NSC 59702
NSC 7538
1-Amino-2-chlorobenzene-5-sulphonic acid
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)ccc1Cl
InChI:
InChI=1S/C6H6ClNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H,9,10,11)
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=C(Cl)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XJQRCFRVWZHIPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-4-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 | 1.1688999999999998 | RDKit |
| Molar Refractivity | 45.679 | RDKit |
