HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,4,5-Trichloranilin
NSC 115260 · 3,4,5-Trichloroaniline · Aniline, 3,4,5-trichloro- · 3,4,5-Trichloroaniline 97% · 3,4,5-Trichlorobenzenamine · 3,4,5-Trichloroaniline,97% · Phloroglucinol Impurity 133 · 3,4,5-Trichloroaniline ,98%
Identifikatoren & physikalische Daten
| CAS No. | 634-91-3 |
|---|---|
| Summenformel | C6H4Cl3N |
| Durchschnittliche Molmasse | 196,5 g/mol |
| Monoisotopische Masse | 194,940932 g/mol |
| SMILES | Nc1cc(Cl)c(Cl)c(Cl)c1 |
| InChIKey | XOGYQVITULCUGU-UHFFFAOYSA-N |
| PubChem CID | 12469 |
| EC No. | 211-218-2 |
| DTXSID | DTXSID30212811 |
| Lokaler Name | 3,4,5-Trichloranilin |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 108 |
| Kovats Retention Index | 1581 |
| Schmelzpunkt | 97-99 °C (lit.) |
| Siedepunkt | 321.87°C (rough estimate) |
| Dichte | 1.540 |
| Brechungsindex | 1.5596 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 1.85±0.10(Predicted) |
| Farbe | White to Light yellow |
| Löslichkeit | Insoluble in water. |
| BRN | 638880 |
| InChI | InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2 |
| InChIKey | XOGYQVITULCUGU-UHFFFAOYSA-N |
| SMILES | C1(N)=CC(Cl)=C(Cl)C(Cl)=C1 |
| CAS Datenbank | 634-91-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (97.8%): Toxic if swallowed [Danger Acute toxicity, oral]H311 (97.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]H331 (97.8%): Toxic if inhaled [Danger Acute toxicity, inhalation]H373 (97.8%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]H400 (95.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (97.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (97.8%)STOT RE 2 (97.8%)Aquatic Acute 1 (95.6%)Aquatic Chronic 1 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| Zollcode | 29214200 |
| R-Sätze (R) | 23/24/25-33-50/53 |
| Gefahrensymbole | T,N |
| Sicherheitshinweise (S) | 28-36/37-45-60-61 |
| Gefahrenklasse | 6.1Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT RE 2 |
| Verpackungsgruppe |
Anwendungen & Verwendung
Verwenden
3,4,5-Trichloroaniline is a useful building block available (see catalogue entries T774090, T774323, and T774025 for its isomers). 3,4,5-Trichloroaniline has been used in the preparation of novel 3,4-dihydroisoquinoline compounds as potential antidepressant agents.