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HCID 9340Erstellt: 26. Oktober 2026

N-(4-Chlorbenzhydryl)piperazin

Norchlorcyclizine · Cetirizine EP Impurity A · Hydroxyzine Related CoMpound A · 1-[(4-CHLORO-PHENYL)-PHENYL-METHYL]-PIPERAZINE · NSC 8616 · USP CBHP · NSC 86164 · UNII:T875VN0D6E

https://huagongshe.com/de/chemical/9340

Molekülstruktur von N-(4-Chlorbenzhydryl)piperazin

Identifikatoren & physikalische Daten

CAS No.303-26-4
SummenformelC17H19ClN2
Durchschnittliche Molmasse286,8 g/mol
Monoisotopische Masse286,1236763 g/mol
SMILESClc1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKeyUZKBSZSTDQSMDR-UHFFFAOYSA-N
PubChem CID9340
ChEMBLCHEMBL81324
EC No.206-137-4
DTXSIDDTXSID00891490
Lokaler NameN-(4-Chlorbenzhydryl)piperazin

Chemische & physikalische Eigenschaften

XLogP3,4
Polarare Oberfläche (TPSA)15,3
H-Brücken-Donoren1
H-Brücken-Akzeptoren2
Frei drehbare Bindungen3
Schwere Atome20
Formalladung0
Komplexität277
Collision Cross Section168.4 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]
Schmelzpunkt65-70 °C (lit.)
Siedepunkt178-180 °C/0.5 mmHg (lit.)
Dichte1.0912 (rough estimate)
Dampfdruck0Pa at 25℃
Brechungsindex1.5749 (estimate)
Flammpunkt>230 °F
Lagerbedingungen2-8°C
Löslichkeitsoluble in Methanol144.6mg/L at 25℃
AggregatzustandCrystalline Powder
pKa (Säurekonstante)8.99±0.10(Predicted)
FarbeWhite to light beige
InChI1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
InChIKeyUZKBSZSTDQSMDR-UHFFFAOYSA-N
SMILESClc1ccc(cc1)C(N2CCNCC2)c3ccccc3
LogP (Verteilungskoeffizient)3.4 at 25℃
CAS Datenbank303-26-4(CAS DataBase Reference)
NIST chemische InformationenPiperazine, 1-[(4-chlorophenyl)phenylmethyl]-(303-26-4)

Sicherheit & Vorschriften

GHS-EinstufungWarningH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (94.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (92.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (89.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H361 (19.6%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 56 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Regulatorische InformationenStatus: Cease Manufacture Update: 19-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21468Status: Active Update: 20-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23014
Hazard Classes and CategoriesAcute Tox. 4 (25%)Skin Irrit. 2 (94.6%)Eye Irrit. 2 (92.9%)STOT SE 3 (89.3%)Repr. 2 (19.6%)
Wassergefährdungsklasse (WGK)3
Zollcode29339900
RTECS-Nr.TL1772000
R-Sätze (R)36/37/38
GefahrensymboleXi
hazard_noteIrritant
Sicherheitshinweise (S)26-37/39-24/25
Lagerklasse11 - Combustible Solids
GefahrenklasseEye Dam. 1Repr. 2Skin Irrit. 2Skin Sens. 1

Herstellung & Synthese

synthetische

Preparation of 1-[(4-chlorophenyl)phenylmethyl]piperazine. (CPMP)About 0.5 mL of DMF, 0.1 g of KI and 10 g (0.12 mol) of piperazine were mixed with 15 mL of toluene and heated to 80oC for 0.5 h. This mixture at 80oC was mixed with 4-CBC in toluene and the temperature was maintained at 80oC for a period of 2 h followed by refluxing at the same temperature for 12h. The reaction mixture was then cooled to 20oC. The toluene layer was washed twice with 20 mL of water and treated with HCl (15 mL conc. HCl in 5mL of water) at 5-10oC. The reaction mixture was filtered and the aqueous layer was separated from the filtrate. About 10 mL of toluene and 10 mL of methylene dichloride (MDC) washes were given to the aqueous layer and neutralized with 22 mL of 30 % NaOH solution at 10oC and maintained at 20oC for 2h. The solid compound formed was filtered, sucked and dried at 50oC for 3 h.Yield: 92 %; m.p: 63-65oC.