3-Nitrobenzolsulfonsure
M-NITROBENZENE SULFONIC ACID · NSC 166284 · 3-nitrophenylsulfonicacid · m-nitro-benzenesulfonicaci · m-Nitrophenylsulfonic acid · M-NITROBENZENSULFONIC ACID · 3-nitro-benzenesulfonicaci · 3-nitrobenzenesulphonicacid
Identifikatoren & physikalische Daten
| CAS No. | 98-47-5 |
|---|---|
| Summenformel | C6H5NO5S |
| Durchschnittliche Molmasse | 203,17 g/mol |
| Monoisotopische Masse | 202,98884326 g/mol |
| SMILES | O=[N+]([O-])c1cccc(S(=O)(=O)O)c1 |
| InChIKey | ONMOULMPIIOVTQ-UHFFFAOYSA-N |
| PubChem CID | 7387 |
| ChEMBL | CHEMBL3306825 |
| EC No. | 202-671-7 |
| DTXSID | DTXSID3048079 |
| Lokaler Name | 3-Nitrobenzolsulfonsure |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 109 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 287 |
| Stoffklassen | Nitrogen Compounds -> Nitrobenzesulfonic Acids |
| Physical Description | Crystalline powder[TCI America MSDS] |
| Ionization Efficiency | Negative0.810.5Agilent 6495Electrospray ionizationammonia (10nM) |
| Schmelzpunkt | 103-104℃ |
| Dichte | 1.637 |
| Brechungsindex | 1.5380 (estimate) |
| Löslichkeit | Completely soluble in water |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | -1.21±0.18(Predicted) |
| Farbe | White to Light yellow |
| CAS Datenbank | 98-47-5(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenesulfonic acid, 3-nitro- (98-47-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | A mild skin and severe eye irritant[RTECS] Causes burnsInhalation may cause corrosive injuries to upper respiratory tract[TCI America MSDS] See Trinitrobenzenesulfonic acid. See Sodium 3-nitrobenzenesulfonate. |
| Hazard Classes and Categories | Skin Corr. 1B (66.7%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2305 |
| Zollcode | 2904990090 |
| RTECS-Nr. | DB7190000 |
| R-Sätze (R) | 34 |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | II |
Anwendungen & Verwendung
Verwenden
Organic synthesis. The sodium salt is a protective antireduction agent.
Verwenden
3-Nitrobenzenesulfonic acid is used primarily as a mild oxidizing agent or as a precursor for colorant intermediates. In the former case it is used in processing certain anthraquinone intermediates (e.g., amination of anthraquinone-1-sulfonic acid to give 1- aminoanthraquinone) or as a dye-printing auxiliary to obtain resist effects with, for example, vat dyes. Reduction of 3-nitrobenzenesulfonic acid (usually as a liquor) to the important metanilic acid is achieved with iron or by catalytic hydrogenation. The alternative reduction with zinc and alkali or with sodium amalgam yields hydrazobenzene-3,3'-disulfonic acid, which rearranges to benzidine-2,2' - disulfonic acid [117-61-3] on treatment with acid.