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2-Amino-1,5-naphthalenedisulfonic acid
SULFO TOBIAS ACID · D SALT · 5-sulfo-tobiasaci · SULPHOTOBIAS ACID · Sulfonic Tobias Acid · Sulfo Tobias Acid(STA) · kyselinasulfo-tobiasova · Sulfonated trimeric acid
Identifikatoren & physikalische Daten
| CAS No. | 117-62-4 |
|---|---|
| Summenformel | C10H9NO6S2 |
| Durchschnittliche Molmasse | 303,3 g/mol |
| Monoisotopische Masse | 302,98712901 g/mol |
| SMILES | Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O |
| InChIKey | YAIKCRUPEVOINQ-UHFFFAOYSA-N |
| PubChem CID | 8338 |
| ChEMBL | CHEMBL1731910 |
| EC No. | 204-201-6 |
| DTXSID | DTXSID0045040 |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 152 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 531 |
| Collision Cross Section | 159.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID9044611] |
| Siedepunkt | 205.8°C (rough estimate) |
| Dichte | 1.6329 (rough estimate) |
| Brechungsindex | 1.7330 (estimate) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | -0.51±0.40(Predicted) |
| Löslichkeit | soluble |
| InChI | InChI=1S/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17) |
| InChIKey | YAIKCRUPEVOINQ-UHFFFAOYSA-N |
| SMILES | C1(S(O)(=O)=O)=C2C(C(S(O)(=O)=O)=CC=C2)=CC=C1N |
| LogP (Verteilungskoeffizient) | -1.85 |
| CAS Datenbank | 117-62-4(CAS DataBase Reference) |
| EPA chemische Informationen | 1,5-Naphthalenedisulfonic acid, 2-amino- (117-62-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 6.8% (4 of 59) of reports.DangerH318 (15.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 59 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 12-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/208301,5-Naphthalenedisulfonic acid, 2-amino-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Eye Dam. 1 (15.3%) |
| F | 8-10 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1759 |
| RTECS-Nr. | QJ6135000 |
| R-Sätze (R) | 36-34 |
| Toxizität | LD50 oral in rat: 5430mg/kg |
| Gefahrensymbole | Xi,C |
| Sicherheitshinweise (S) | 26-28A |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Beschreibung
2-Aminonaphthalene-1,5-disulfonic acid [117-62-4]. 5-sulfo-Tobias acid, C10H9NO6S2, Mr 303.32, is purified by crystallization of the dipotassium salt from water. Alkali fusion results in formation of 2-amino-5-hydroxynaphthalene-1-sulfonic acid. Sulfonation (40 % oleum, 100℃) gives 2-aminonaphthalene-1,5,7-trisulfonic acid. Heating with aqueous sulfuric acid produces 2-aminonaphthalene-5- sulfonic acid. The diazo compound is converted to 2-diazo-1-hydroxynaphthalene-5-sulfonic acid on treatment with alkaline hypochlorite.