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4-Nitrotoluol-2-sulfonsure
2-METHYL-5-NITROBENZENESULFONIC ACID · PNTOS · PNOTSA · 4-Nitrotoluol-2-acid · LABOTEST-BB LT00052933 · 4-Nitro-2-sulfotoluene · 5-nitro-o-toluenesulfonicac · 5-nitro-o-toluenesulfonicaci
Identifikatoren & physikalische Daten
| CAS No. | 121-03-9 |
|---|---|
| Summenformel | C7H7NO5S |
| Durchschnittliche Molmasse | 217,2 g/mol |
| Monoisotopische Masse | 217,0044935 g/mol |
| SMILES | Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O |
| InChIKey | ZDTXQHVBLWYPHS-UHFFFAOYSA-N |
| PubChem CID | 8458 |
| ChEMBL | CHEMBL3183957 |
| ChEBI | CHEBI:67120 |
| EC No. | 204-445-3 |
| DTXSID | DTXSID4026975 |
| Lokaler Name | 4-Nitrotoluol-2-sulfonsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 109 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 314 |
| Color/Form | PRISMS OR PLATES FROM WATER |
| Löslichkeit | VERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORMMethanol (Slightly), Water (Slightly)667g/L at 23℃ |
| Flammpunkt | Flash point > 133 °C |
| Schmelzpunkt | 133.5 °C135°C |
| Physical Description | Other SolidDry Powder[HSDB] Pale brown odorless crystalline powder[MSDSonline] |
| Collision Cross Section | 138.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4026975] |
| Siedepunkt | 500°C (rough estimate) |
| Dichte | 1.6040 (rough estimate) |
| Dampfdruck | 0Pa at 20℃ |
| Brechungsindex | 1.6100 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | -1.14±0.33(Predicted) |
| Farbe | Very Dark Brown |
| InChI | InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13) |
| InChIKey | ZDTXQHVBLWYPHS-UHFFFAOYSA-N |
| SMILES | C1(S(O)(=O)=O)=CC([N+]([O-])=O)=CC=C1C |
| CAS Datenbank | 121-03-9(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenesulfonic acid, 2-methyl-5-nitro- (121-03-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.5% (1 of 221) of reports.DangerH302 (80.1%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (19%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (81%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (80.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (80.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 221 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 221 reports by companies.There are 8 notifications provided by 220 of 221 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenesulfonic acid, 2-methyl-5-nitro-Benzenesulfonic acid, 2-methyl-5-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl-5-nitro- 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: 11-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14674Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610Benzenesulfonic acid, 2-methyl-5-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | A moderate skin irritantA strong eye irritant, according to animal studiesHandled by workers as a wetcake so no dust is generatedWetcake is corrosive to skin since it contains sulfuric acid[IUCLID] May cause irritation[MSDSonline] |
| Hazard Classes and Categories | Acute Tox. 4 (80.1%)Skin Corr. 1B (19%)Skin Irrit. 2 (81%)Skin Sens. 1B (80.1%)Eye Dam. 1 (80.5%)Acute toxicity (Oral) - Category 4Skin corrosion/irritation - Category 1Serious eye damage/eye irritation - Category 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3261 |
| Zollcode | 2904.99.4700 |
| RTECS-Nr. | DB7175000 |
| R-Sätze (R) | 34-41-43-36-22 |
| Toxizität | rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove ToxikologieOrganicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986. |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/37/39-39-36/37 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
| Gefahrstoffdaten | 121-03-9(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.