5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole

3-(4-methoxy-benzylsulfanyl)-4H-[1,2,4]triazole · 1H-1,2,4-Triazole, 5-[[(4-methoxyphenyl)methyl]thio]-

https://huagongshe.com/de/chemical/720484

Molekülstruktur von 5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole

Identifikatoren & physikalische Daten

CAS No.	17357-75-4
Summenformel	C10H11N3OS
Durchschnittliche Molmasse	221,28 g/mol
Monoisotopische Masse	221,06228316 g/mol
SMILES	COc1ccc(CSc2ncn[nH]2)cc1
InChIKey	KFYAPEBBSZVGIF-UHFFFAOYSA-N
PubChem CID	720484
EC No.	681-382-1
DTXSID	DTXSID50352162

Chemische & physikalische Eigenschaften

XLogP	2,3
Polarare Oberfläche (TPSA)	76,1
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	4
Schwere Atome	15
Formalladung	0
Komplexität	186
Schmelzpunkt	85-87°
Siedepunkt	428.9±47.0 °C(Predicted)
Dichte	1.31±0.1 g/cm3(Predicted)
Lagerbedingungen	2-8°C
pKa (Säurekonstante)	8.85±0.20(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenklasse	IRRITANT

GHS-Einstufung

WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenklasse

IRRITANT