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Molecule
Orthanilic Acid
CAS: 88-21-1 · C6H7NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-21-1
- Molecular Formula
- C6H7NO3S
- Molecular Mass
- 173.19 g/mol
Identifiers
CAS Registry Number
88-21-1
SMILES
Nc1ccccc1S(=O)(=O)O
InChI Key
ZMCHBSMFKQYNKA-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
Names and Synonyms
- Orthanilic Acid Common Name
- Benzenesulfonic acid, 2-amino- Synonym
- Benzenesulfonic acid, o-amino- Synonym
- 2-Aminobenzenesulfonic acid Synonym
- Aniline-o-sulfonic acid Synonym
- Orthanilic acid Synonym
- o-Sulfanilic acid Synonym
- 2-Anilinesulfonic acid Synonym
- o-Aminobenzenesulfonic acid Synonym
- 1-Aminobenzene-2-sulfonic acid Synonym
- o-Aminophenylsulfonic acid Synonym
- 2-Aminophenylsulfonic acid Synonym
- 2-Sulfoaniline Synonym
- NSC 147 Synonym
- 2-Aminobenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.19 g/mol | CAS Common Chemistry |
| 173.19299999999998 g/mol | RDKit | |
| 173.193 g/mol | RDKit | |
| 173.186 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Orthanilic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZMCHBSMFKQYNKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >320 °C (decomp) | CAS Common Chemistry |
| Name | 2-Aminobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.5155000000000001 | RDKit |
| 0.5155 | RDKit | |
| Molar Refractivity | 40.669000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.014664084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
External Resources
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MW = 173.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO3S.
