HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
p-Methoxyphenylisothiocyanat
AKOS BBS-00004436 · TIMTEC-BB SBB006547 · 4-ISOTHIOCYANATOANISOLE · p-anisyl isothiocyanate · para-anisyl isothiocyanate · 1-Isothiocyanato-4-methoxybenz · P-METHOXYPHENYL ISOTHIOCYANATE · 4-METHOXYPHENYL ISOTHIOCYANATE
Identifikatoren & physikalische Daten
| CAS No. | 2284-20-0 |
|---|---|
| Summenformel | C8H7NOS |
| Durchschnittliche Molmasse | 165,21 g/mol |
| Monoisotopische Masse | 165,02483484 g/mol |
| SMILES | COc1ccc(N=C=S)cc1 |
| InChIKey | VRPQCVLBOZOYCG-UHFFFAOYSA-N |
| PubChem CID | 75293 |
| ChEMBL | CHEMBL4755299 |
| EC No. | 218-921-3 |
| DTXSID | DTXSID00177387 |
| Lokaler Name | p-Methoxyphenylisothiocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 53,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 157 |
| LogP (Verteilungskoeffizient) | 3.58 |
| Schmelzpunkt | 18 °C(lit.) |
| Siedepunkt | 280-281 °C(lit.) |
| Dichte | 1.196 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.653(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | powder to lump to clear liquid |
| Wichte | 1.196 |
| Farbe | White or Colorless to Yellow |
| Löslichkeit | It hydrolyzes in water. |
| BRN | 606967 |
| InChI | 1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3 |
| InChIKey | VRPQCVLBOZOYCG-UHFFFAOYSA-N |
| SMILES | COc1ccc(cc1)N=C=S |
| LogP (Verteilungskoeffizient) | 3.580 |
| CAS Datenbank | 2284-20-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 4-Methoxylphenyl isothiocyanate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (12.5%) |
| F | 10-19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1760 8/PG 2 |
| Zollcode | 29309090 |
| R-Sätze (R) | 34-42 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-27-28-36-45 |
| Gefahrenklasse | 8Resp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4-Methoxyphenyl isothiocyanate has been used in the synthesis of 3-benzyl-2-(4-methoxyphenyl)-3H-[1,2,4]triazolo-[5,1-b]quinazolin-9-one and 2-{[4-amino-3-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-N-arylhydrazinecarbothioamides.