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2-Amino-4-Chloro-5-Methylbenzenesulfonic Acid
CAS: 88-51-7 | C7H8ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-51-7
Molecular Formula:
C7H8ClNO3S
Molecular Mass:
221.67 g/mol
Names and Synonyms:
2-Amino-4-Chloro-5-Methylbenzenesulfonic Acid
Benzenesulfonic acid, 2-amino-4-chloro-5-methyl-
m-Toluenesulfonic acid, 6-amino-4-chloro-
2-Amino-4-chloro-5-methylbenzenesulfonic acid
6-Amino-4-chloro-m-toluenesulfonic acid
Brilliant Toning Red Amine
2-Chloro-p-toluidine-5-sulfonic acid
2-Chloro-4-toluidine-5-sulfonic acid
3-Chloro-4-methylaniline-6-sulfonic acid
2-Chloro-4-aminotoluene-5-sulfonic acid
2-Amino-4-chloro-5-methyl-1-benzenesulfonic acid
4-Amino-2-chlorotoluene-5-sulfonic acid
1-Amino-4-methyl-5-chlorobenzene-2-sulfonic acid
2B Acid
1-Amino-3-chloro-4-methylbenzene-6-sulfonic acid
4-Amino-6-chlorotoluene-3-sulfonic acid
Identifiers:
SMILES:
Cc1cc(S(=O)(=O)O)c(N)cc1Cl
InChI:
InChI=1S/C7H8ClNO3S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,9H2,1H3,(H,10,11,12)
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 | 221.67 g/mol | CAS Common Chemistry |
| 221.665 g/mol | RDKit | |
| 220.991341796 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(=C(Cl)C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO3S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,9H2,1H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VRLPHBSFRWMMPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4-chloro-5-methylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.47732 | RDKit |
| Molar Refractivity | 50.41600000000001 | RDKit |
