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6-Aminonaphthalin-2-sulfonsure
BROENNERS ACID · BRONNER'S ACID · BROENNER'S ACID · BRONNER ACID · Broener Acid · Bronnes'acid · Broenner acid · BROENNER'SACID
Identifikatoren & physikalische Daten
| CAS No. | 52365-47-6 |
|---|---|
| Summenformel | C10H9NO3S |
| Durchschnittliche Molmasse | 223,25 g/mol |
| Monoisotopische Masse | 223,03031415 g/mol |
| SMILES | Nc1ccc2cc(S(=O)(=O)O)ccc2c1 |
| InChIKey | SEMRCUIXRUXGJX-UHFFFAOYSA-N |
| PubChem CID | 7116 |
| ChEMBL | CHEMBL3187325 |
| ChEBI | CHEBI:20700 |
| EC No. | 202-208-9 |
| DTXSID | DTXSID4044743 |
| Lokaler Name | 6-Aminonaphthalin-2-sulfonsure |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 88,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 322 |
| Physical Description | Dry Powder |
| Collision Cross Section | 150.3 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4044743] |
| Dichte | 1.3588 (rough estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.6500 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | -0.08±0.40(Predicted) |
| Farbe | White to Light yellow to Light orange |
| Löslichkeit | 0.12g/L(20 ºC) |
| InChI | InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14) |
| InChIKey | SEMRCUIXRUXGJX-UHFFFAOYSA-N |
| SMILES | C1=C2C(C=C(N)C=C2)=CC=C1S(O)(=O)=O |
| LogP (Verteilungskoeffizient) | 0.603 at 25℃ |
| CAS Datenbank | 93-00-5(CAS DataBase Reference) |
| EPA chemische Informationen | 6-Amino-2-naphthalenesulfonic acid (93-00-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 75.3% (134 of 178) of all reports.WarningH317 (24.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 178 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | 2-Naphthalenesulfonic acid, 6-amino- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Naphthalenesulfonic acid, 6-amino- 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: 11-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17734 |
| Hazard Classes and Categories | Skin Sens. 1 (24.7%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2930909899 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
2-Aminonaphthalene-6-sulfonic acid [93- 00-5]. (6-aminonaphthalene-2-sulfonic acid), Bronner acid, C10H9NO3S, Mr 223.24, crystallizes from water as the monohydrate in plates although only 0.2 % soluble at 100℃. Sulfonation with 20 % oleum at 20℃ gives a mixture of 1,6- and 6,8-disulfonic acids.