HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Bromophenyl isothiocyanate
1-BROMO-4-ISOTHIOCYANATOBENZENE · Trichofytocid · 4-BROMOPHENYL ISOTHIOCYANATE · P-BROMOPHENYL ISOTHIOCYANATE · Phenylisothiocyanate, 4-bromo · Bromobenzene-4-isothiocyanate · 4-BromophenylIsothiocyanate>4-Bromophenyl isothiocyate, 98% · 4-Bromophenyl isothiocyanate,98%
Identifikatoren & physikalische Daten
| CAS No. | 1985-12-2 |
|---|---|
| Summenformel | C7H4BrNS |
| Durchschnittliche Molmasse | 214,08 g/mol |
| Monoisotopische Masse | 212,92478223 g/mol |
| SMILES | S=C=Nc1ccc(Br)cc1 |
| InChIKey | XQACWEBGSZBLRG-UHFFFAOYSA-N |
| PubChem CID | 16133 |
| EC No. | 628-470-8 |
| DTXSID | DTXSID30173594 |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 146 |
| SpringerMaterials Properties | Density |
| Schmelzpunkt | 56-58 °C (lit.) |
| Siedepunkt | 144-145 °C (5 mmHg) |
| Dichte | 1.7158 (rough estimate) |
| Brechungsindex | 1.6070 (estimate) |
| Flammpunkt | >110°C |
| Lagerbedingungen | Refrigerator (+4°C) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Orange to Green |
| Löslichkeit | 11.56mg/L(25 ºC) |
| BRN | 878549 |
| InChI | 1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H |
| InChIKey | XQACWEBGSZBLRG-UHFFFAOYSA-N |
| SMILES | Brc1ccc(cc1)N=C=S |
| CAS Datenbank | 1985-12-2(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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.8%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2811 |
| Zollcode | 29309090 |
| RTECS-Nr. | NX8400000 |
| R-Sätze (R) | 20/21/22-36/37/38-42 |
| Gefahrensymbole | Xn,Xi,C |
| hazard_note | Harmful/Irritant |
| Sicherheitshinweise (S) | 22-26-36/37-45 |
| 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
4-Bromophenyl isothiocyanate was used in the synthesis of 1-(4-bromophenyl)-3-ethyl-(1,2-dideoxy-D-glycero-α-D-galacto-heptofurano)[2,1-d]imidazolidine-2-thione.