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3-Methylsulfanilsure
OTS · 4-AMINO-3-METHYLBENZENESULFONIC ACID · 2-TOLUIDINE-5-SULFONIC ACID · 6-Amino-m-toluensulfonic acid · 4-Amino-3-methylbenzene-1-sulfonic acid · 2-Amino-5-sulfotoluene · 2-Methyl-4-sulfoaniline · 3-methylsulphanilic acid
Identifikatoren & physikalische Daten
| CAS No. | 98-33-9 |
|---|---|
| Summenformel | C7H9NO3S |
| Durchschnittliche Molmasse | 187,22 g/mol |
| Monoisotopische Masse | 187,03031415 g/mol |
| SMILES | Cc1cc(S(=O)(=O)O)ccc1N |
| InChIKey | WQTCZINVPXJNEL-UHFFFAOYSA-N |
| PubChem CID | 7384 |
| EC No. | 202-658-6 |
| DTXSID | DTXSID5059167 |
| Lokaler Name | 3-Methylsulfanilsure |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 88,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 244 |
| Schmelzpunkt | 290°C |
| Dichte | 1.3553 (rough estimate) |
| Brechungsindex | 1.6100 (estimate) |
| Lagerbedingungen | Storage temp. 2-8°C |
| pKa (Säurekonstante) | pK1: 3.125 (25°C) |
| Aggregatzustand | powder |
| Farbe | Faint beige to faint red/orange |
| Löslichkeit | 5g/L(20 ºC) |
| InChI | InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11) |
| InChIKey | WQTCZINVPXJNEL-UHFFFAOYSA-N |
| SMILES | C1(S(O)(=O)=O)=CC=C(N)C(C)=C1 |
| LogP (Verteilungskoeffizient) | 0.076 at 25℃ |
| CAS Datenbank | 98-33-9(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenesulfonic acid, 4-amino-3-methyl- (98-33-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (15.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 133 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenesulfonic acid, 4-amino-3-methyl-Status: Active Update: 11-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17643 |
| Hazard Classes and Categories | Skin Irrit. 2 (15.8%) |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 2921420090 |
| R-Sätze (R) | 45-34 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 53-26-36/37/39-45 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Beschreibung
2-Aminotoluene-5-sulfonic acid is prepared from o-toluidine and 98 % H2SO4 via the sulfate, which is then baked. The sodium salt can be isolated after liming and precipitation of calcium sulfate. The solution can be used directly in the manufacture of dyes.