HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Bromophenyl Isothiocyanate
3-Bromophenyl isothiocyate · M-BROMOPHENYL ISOTHIOCYANATE · 3-Bromophenyl isothiocyanate · 3-Bromobenzene isothiocyanate · 3-BromophenylIsothiocyanate>1-Bromo-3-isothiocyanatobenzene · 1-bromo-3-isothiocyanato-benzen · 3-Bromophenyl isothiocyanate,97% · 3-BROMOPHENYL ISOTHIOCYANATE 97%
Identifikatoren & physikalische Daten
| CAS No. | 2131-59-1 |
|---|---|
| Summenformel | C7H4BrNS |
| Durchschnittliche Molmasse | 214,08 g/mol |
| Monoisotopische Masse | 212,92478 g/mol |
| SMILES | S=C=Nc1cccc(Br)c1 |
| InChIKey | ZMGMGHNOACSMQN-UHFFFAOYSA-N |
| PubChem CID | 16481 |
| EC No. | 626-323-2 |
| DTXSID | DTXSID30175578 |
Chemische & physikalische Eigenschaften
| XLogP | 4,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 154 |
| LogP (Verteilungskoeffizient) | 4.12 |
| Schmelzpunkt | 26 °C |
| Siedepunkt | 256 °C |
| Dichte | 1.50 |
| Brechungsindex | 1.685 |
| Flammpunkt | >110°C |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| Löslichkeit | 24.41mg/L(25 ºC) |
| BRN | 2081173 |
| InChI | 1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H |
| InChIKey | ZMGMGHNOACSMQN-UHFFFAOYSA-N |
| SMILES | Brc1cccc(c1)N=C=S |
| CAS Datenbank | 2131-59-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2810 |
| Zollcode | 29309099 |
| RTECS-Nr. | NX8350000 |
| R-Sätze (R) | 36/37/38-20/21/22-42 |
| Toxizität | mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01285, |
| Gefahrensymbole | Xn,C |
| Sicherheitshinweise (S) | 36/37/39-26-45-36/37-22 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Bromophenyl isothiocyanate has been used in the synthesis of:(S)-N-[3-{N-(3-bromophenyl)-4-(3-fluorophenyl)piperazine]-1-carbothioamido}-2-oxooxazolidin-5-yl)methyl]acetamide(S)-N-[3-{N-(3-bromophenyl)-4-(3-fluorophenyl)piperazine]-1-carboxyamido}-2-oxooxazolidin-5-yl)methyl]acetamide(S)-N-[3-{N-(2-bromophenyl)-4-(3-fluorophenyl)piperazine]-1-carboxyamido}-2-oxooxazolidin-5-yl)methyl]acetamide