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Molecule
2-Amino-4-Chloro-5-Methylbenzenesulfonic Acid
CAS: 88-51-7 · C7H8ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-51-7
- Molecular Formula
- C7H8ClNO3S
- Molecular Mass
- 221.67 g/mol
Identifiers
CAS Registry Number
88-51-7
SMILES
Cc1cc(S(=O)(=O)O)c(N)cc1Cl
InChI Key
VRLPHBSFRWMMPW-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Amino-4-Chloro-5-Methylbenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2-amino-4-chloro-5-methyl- Synonym
- m-Toluenesulfonic acid, 6-amino-4-chloro- Synonym
- 2-Amino-4-chloro-5-methylbenzenesulfonic acid Synonym
- 6-Amino-4-chloro-m-toluenesulfonic acid Synonym
- Brilliant Toning Red Amine Synonym
- 2-Chloro-p-toluidine-5-sulfonic acid Synonym
- 2-Chloro-4-toluidine-5-sulfonic acid Synonym
- 3-Chloro-4-methylaniline-6-sulfonic acid Synonym
- 2-Chloro-4-aminotoluene-5-sulfonic acid Synonym
- 2-Amino-4-chloro-5-methyl-1-benzenesulfonic acid Synonym
- 4-Amino-2-chlorotoluene-5-sulfonic acid Synonym
- 1-Amino-4-methyl-5-chlorobenzene-2-sulfonic acid Synonym
- 2B Acid Synonym
- 1-Amino-3-chloro-4-methylbenzene-6-sulfonic acid Synonym
- 4-Amino-6-chlorotoluene-3-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.67 g/mol | CAS Common Chemistry |
| 221.665 g/mol | RDKit | |
| 221.655 g/mol | chempirical lib | |
| 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 |
| 1.4773 | RDKit | |
| 1.6 | chempirical lib | |
| Molar Refractivity | 50.41600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 220.991341796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 221.67 g/mol. Edit any field — others recompute live.
