4-[4-Chlor-3-(trifluormethyl)phenyl]piperidin-4-ol

PIPERIDINE ALCOHOL · TIMTEC-BB SBB003024 · LABOTEST-BB LT00441026 · 4-(4-CHLORO-3-(TRIFLUOROMETHYL)-4-PIPERIDINOL · 4(3-TRIFLUOROMETHYL-4-CHLOROPHENYL)-4-PIPERIDINOL · 4-(3-trifluoromethyl-4-chloro)phonyl-4-pipridinol · 4-[(3-TRIFLUOROMETHYL-4-CHLORO)PHENYL]-4-PIPIDINOL · 4-4-Chloro-3-(trifluoromethyl)phenyl-4-piperindiol

https://huagongshe.com/de/chemical/89107

Molekülstruktur von 4-[4-Chlor-3-(trifluormethyl)phenyl]piperidin-4-ol

Identifikatoren & physikalische Daten

CAS No.	21928-50-7
Summenformel	C12H13ClF3NO
Durchschnittliche Molmasse	279,68 g/mol
Monoisotopische Masse	279,06377638 g/mol
SMILES	OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCNCC1
InChIKey	RALRVIPTUXSBPO-UHFFFAOYSA-N
PubChem CID	89107
EC No.	244-665-7
DTXSID	DTXSID10176341
Lokaler Name	4-[4-Chlor-3-(trifluormethyl)phenyl]piperidin-4-ol

Chemische & physikalische Eigenschaften

XLogP	2,5
Polarare Oberfläche (TPSA)	32,3
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	1
Schwere Atome	18
Formalladung	0
Komplexität	292
Collision Cross Section	160.85 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
Schmelzpunkt	138-141 °C(lit.)
Siedepunkt	333.3±42.0 °C(Predicted)
Dichte	1.2685 (estimate)
Lagerbedingungen	2-8°C, protect from light
Löslichkeit	soluble in Methanol
pKa (Säurekonstante)	13.55±0.20(Predicted)
Aggregatzustand	Fine Crystalline Powder
Farbe	Beige
InChI	1S/C12H13ClF3NO/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)3-5-17-6-4-11/h1-2,7,17-18H,3-6H2
InChIKey	RALRVIPTUXSBPO-UHFFFAOYSA-N
SMILES	OC1(CCNCC1)c2ccc(Cl)c(c2)C(F)(F)F
CAS Datenbank	21928-50-7(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (75%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29333999
R-Sätze (R)	36/37/38-22
Gefahrensymbole	Xn
Sicherheitshinweise (S)	22-24/25-37/39-26
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

4-(4-Chloro-3-(trifluoromethyl)phenyl)-4-piperidinol may be used to synthesize piperidinols and penfluridol (a neuroleptic agent).