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HCID 21702Erstellt: 26. Oktober 2026

[(2-Chlorethyl)thio]benzol

2-CHLOROETHYL PHENYL · 2-Chlorethyl-phenylsulfid · 2-chloroethylephenyl sulfide · [(2-CHLOROETHYL)THIO]BENZENE · 2-(PHENYLTHIO)ETHYL CHLORIDE · 1-CHLORO-2-(PHENYTHIO)ETHANE · 3-chloroethyl phenyl sulfide · Phenyl 2-chloroethyl sulfide

https://huagongshe.com/de/chemical/21702

Molekülstruktur von [(2-Chlorethyl)thio]benzol

Identifikatoren & physikalische Daten

CAS No.5535-49-9
SummenformelC8.H9.Cl.S
Durchschnittliche Molmasse172,68 g/mol
Monoisotopische Masse172,01134897 g/mol
SMILESClCCSc1ccccc1
InChIKeyQDXIHHOPZFCEAP-UHFFFAOYSA-N
PubChem CID21702
EC No.226-891-8
DTXSIDDTXSID10203904
Lokaler Name[(2-Chlorethyl)thio]benzol

Chemische & physikalische Eigenschaften

XLogP3,4
Polarare Oberfläche (TPSA)25,3
H-Brücken-Donoren0
H-Brücken-Akzeptoren1
Frei drehbare Bindungen3
Schwere Atome10
Formalladung0
Komplexität79,3
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Dichte1.18 @25 °C1.174 g/mL at 25 °C (lit.)
Siedepunkt245 °C @760 [mm Hg]90-91 °C/1 mmHg (lit.)
Schmelzpunkt104 °C
Brechungsindexn20/D 1.583(lit.)
Flammpunkt104 °C
LagerbedingungenInert atmosphere,Room Temperature
AggregatzustandLiquid
Wichte1.174
FarbeClear colorless
BRN1907116
Henry-Konstante1.3×10-1 mol/(m3Pa) at 25℃, Bartelt-Hunt et al. (2008)
InChI1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyQDXIHHOPZFCEAP-UHFFFAOYSA-N
SMILESClCCSc1ccccc1
CAS Datenbank5535-49-9(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-EinstufungDangerH302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P262, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and CategoriesAcute Tox. 4 (12.8%)
Protective Action Criteria (PAC)0.76 [mg/m3]8.3 [mg/m3]50 [mg/m3]
Wassergefährdungsklasse (WGK)3
UN-TransportnummerUN 2810 6.1/PG 2
Zollcode2930909899
R-Sätze (R)34-36/37/38-20/21/22-23/24-45
GefahrensymboleC,T,Xi,Xn
Sicherheitshinweise (S)26-28-36/37/39-45-53
Gefahrenklasse8Acute Tox. 3 DermalAcute Tox. 3 InhalationCarc. 1AEye Dam. 1Skin Corr. 1B
VerpackungsgruppeIII
Lagerklasse6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

Anwendungen & Verwendung

Verwenden

2-Chloroethyl phenyl sulfide, a sulfur mustard agent stimulant, may be used as target analyte in a bioassay for the detection of mustard agent.