HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Aminotoluol-3-sulfonsure
PTMS · 4B ACID · 2-AMINO-5-METHYLBENZENESULFONIC ACID · PTMSA · red4bacid · CID121231000 · 4B Acid, Pure · toluidine-sulfonicacid
Identifikatoren & physikalische Daten
| CAS No. | 88-44-8 |
|---|---|
| Summenformel | C7H9NO3S |
| Durchschnittliche Molmasse | 187,22 g/mol |
| Monoisotopische Masse | 187,03031415 g/mol |
| SMILES | Cc1ccc(N)c(S(=O)(=O)O)c1 |
| InChIKey | LTPSRQRIPCVMKQ-UHFFFAOYSA-N |
| PubChem CID | 6934 |
| ChEMBL | CHEMBL2143677 |
| EC No. | 201-831-3 |
| DTXSID | DTXSID7026526 |
| Lokaler Name | 4-Aminotoluol-3-sulfonsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 88,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 244 |
| Physical Description | CBIDry Powder |
| Collision Cross Section | 137.9 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7026526] |
| Schmelzpunkt | 300 °C |
| Siedepunkt | 500°C (rough estimate) |
| Dichte | 1.431 |
| Brechungsindex | 1.6100 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | water: soluble6g/L at 20°C32g/L(19 ºC) |
| pKa (Säurekonstante) | -1.35±0.42(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light red to Green |
| BRN | 2211509 |
| InChI | 1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) |
| InChIKey | LTPSRQRIPCVMKQ-UHFFFAOYSA-N |
| SMILES | Cc1ccc(N)c(c1)S(O)(=O)=O |
| LogP (Verteilungskoeffizient) | -0.67 at 25℃ |
| CAS Datenbank | 88-44-8(CAS DataBase Reference) |
| EPA chemische Informationen | 4-Aminotoluene-3-sulfonic acid (88-44-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 67.1% (110 of 164) of all reports.DangerH314 (26.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 164 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenesulfonic acid, 2-amino-5-methyl-Benzenesulfonic acid, 2-amino-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-amino-5-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/13513 |
| Hazard Classes and Categories | Skin Corr. 1B (26.2%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2585 8/PG 3 |
| Zollcode | 29214300 |
| RTECS-Nr. | XT6320000 |
| R-Sätze (R) | 45-34-36 |
| Gefahrensymbole | T,C,Xi |
| Sicherheitshinweise (S) | 53-26-27-28-36/37/39-45-28A |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
4-Aminotoluene-3-sulfonic acid is produced by baking p-toluidine sulfate at 180 ℃ and 97 – 101 mbar, dissolving the product in 3 % sodium hydroxide solution, and precipitating the free acid by adding concentrated hydrochloric acid.
Verwenden
4-Aminotoluene-3-sulfonic acid was used to investigate the enrichment of aminobenzoic acids and aminotoluenesulfonic acids using graphitized carbon black (GCB) by solid-phase extraction. It was also used in the synthesis of azobenzene derivatives.