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HCID 145694Erstellt: 26. Oktober 2026

1-Isothiocyanato-4-phenoxybenzene

SALOR-INT L308293-1EA · 4-Phenoxyphenyl isothiocyanate · 4-Phenoxyphenyl isothiocyate, 98% · 1-ISOTHIOCYANATO-4-PHENOXY-BENZENE · Benzene, 1-isothiocyanato-4-phenoxy-

https://huagongshe.com/de/chemical/145694

Molekülstruktur von 1-Isothiocyanato-4-phenoxybenzene

Identifikatoren & physikalische Daten

CAS No.3529-87-1
SummenformelC13H9NOS
Durchschnittliche Molmasse227,28 g/mol
Monoisotopische Masse227,04048491 g/mol
SMILESS=C=Nc1ccc(Oc2ccccc2)cc1
InChIKeyZKITXAAKDFPASL-UHFFFAOYSA-N
PubChem CID145694
EC No.671-331-1
DTXSIDDTXSID50188781

Chemische & physikalische Eigenschaften

XLogP4,8
Polarare Oberfläche (TPSA)53,7
H-Brücken-Donoren0
H-Brücken-Akzeptoren3
Frei drehbare Bindungen3
Schwere Atome16
Formalladung0
Komplexität249
LogP (Verteilungskoeffizient)4.75
Schmelzpunkt42 °C
Siedepunkt143 °C(Press: 0.2 Torr)
Dichte1.11±0.1 g/cm3(Predicted)
LagerbedingungenKeep Cold
InChIInChI=1S/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
InChIKeyZKITXAAKDFPASL-UHFFFAOYSA-N
SMILESC1(N=C=S)=CC=C(OC2=CC=CC=C2)C=C1
CAS Datenbank3529-87-1(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-EinstufungDangerH302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, 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, P333+P317, P337+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
UN-Transportnummer2811
R-Sätze (R)20/21/22-36/37/38
GefahrensymboleT
Sicherheitshinweise (S)26-36/37/39
GefahrenklasseKEEP COLD, LACHRYMATOR, TOXIC