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3-(Methylthio)anilin
3-AMINOTHIOANISOLE · 3-(methylthio)benzenamine · AKOS 91141 · 3-Methylthio · M-THIOANISIDINE · 3-Aminothionisole · M-AMINOTHIOANISOLE · 3-(METHYLTHIO)ANILIN
Identifikatoren & physikalische Daten
| CAS No. | 1783-81-9 |
|---|---|
| Summenformel | C7H9NS |
| Durchschnittliche Molmasse | 139,22 g/mol |
| Monoisotopische Masse | 139,04557029 g/mol |
| SMILES | CSc1cccc(N)c1 |
| InChIKey | KCHLDNLIJVSRPK-UHFFFAOYSA-N |
| PubChem CID | 15693 |
| EC No. | 217-232-5 |
| DTXSID | DTXSID9061964 |
| Lokaler Name | 3-(Methylthio)anilin |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 51,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 85 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Siedepunkt | 163-165 °C16 mm Hg(lit.) |
| Dichte | 1.13 g/mL at 25 °C(lit.) |
| Dampfdruck | 1.66Pa at 25℃ |
| Brechungsindex | n20/D 1.637(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 3.96±0.10(Predicted) |
| Wichte | 1/130 |
| Farbe | Colorless to Light orange to Yellow |
| BRN | 2078599 |
| InChI | 1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3 |
| InChIKey | KCHLDNLIJVSRPK-UHFFFAOYSA-N |
| SMILES | CSc1cccc(N)c1 |
| LogP (Verteilungskoeffizient) | 1.68 |
| CAS Datenbank | 1783-81-9(CAS DataBase Reference) |
| NIST chemische Informationen | 3-CH3SC6H4NH2(1783-81-9) |
| EPA chemische Informationen | m-(Methylthio)aniline (1783-81-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 01-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30021 |
| Hazard Classes and Categories | Acute Tox. 4 (14.6%) |
| F | 2-8-13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29309090 |
| RTECS-Nr. | BY6301000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orl-qal: 750 mg/kg AECTCV 12,355,83 |
| Gefahrensymbole | Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANT, STENCHEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
3-(Methylthio)aniline was used in the synthesis of phenyl azobenzene sulfonamide derivatives.