Dechloroclotrimazole

HCID 618231CAS 15469-97-3

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Grundinformationen

Standard-SMILES: c1ccc(C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1
InChIKey: NPZDCTUDQYGYQD-UHFFFAOYSA-N
Summenformel: C22H18N2
Durchschnittliche Molmasse: 310,4 g/mol
Monoisotopische Masse: 310,14699858

Namen und Bezeichner

Bevorzugter Name: Dechloroclotrimazole
IUPAC: 1-tritylimidazole
Englischer Name: 1-(Triphenylmethyl)imidazole
Summenformel: C22H18N2
Molmasse: 310.39

Namen und Synonyme

15469-97-31-tritylimidazole1-(Triphenylmethyl)imidazoleN-Tritylimidazole1-(triphenylmethyl)-1H-imidazoleDechloroclotrimazole1H-Imidazole, 1-(triphenylmethyl)-35J4FD3HV2CDD-3501CLOTRIMAZOLE IMPURITY F [EP IMPURITY]CLOTRIMAZOLE IMPURITY F (EP IMPURITY)RefChem:585545

Weitere Namen anzeigen

CDD 35011-tribenzylimidazoleClotriMazole IMpurity FClotrimazole Impurity 6(TRIPHENYLMETHYL)IMIDAZOLE

628-022-11-Trityl-1H-imidazoleClotrimazole EP impurity FMFCD002294271-Trityl-1H-imidazole #Clotrimazole impurity F [EP]CHEMBL1651507BDBM50335342

Datenbank-Bezeichner

CAS: 15469-97-3
PubChem CID: 618231
DTXSID: DTXSID10347130
ChEMBL: CHEMBL1651507
UNII: 35J4FD3HV2
EC Number: 628-022-1
Nikkaji: J385.684D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,4
Polarare Oberfläche (TPSA): 17,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 4
Schwere Atome: 24
Formalladung: 0
Komplexität: 330

Physikochemische Eigenschaften

Schmelzpunkt: 220 · 220-224 °C(lit.)
Siedepunkt: 451.3 · 451.3±14.0 °C(Predicted)
Dichte: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
Aggregatzustand: Solid
pka: 6.34 · 6.34±0.30(Predicted)
Farbe: White to Off-White
Wasserlöslichkeit: Insoluble in water.
BRN: 238171 · 238171
InChI: InChI=1S/C22H18N2/c1-4-10-19(11-5-1)22(24-17-16-23-18-24,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKey: NPZDCTUDQYGYQD-UHFFFAOYSA-N
SMILES: C1N(C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=CN=1
CAS Datenbank: 15469 · 15469-97-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.