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HCID 76175Erstellt: 26. Oktober 2026

1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-on

Deschlorodemethyldiazepam · 1,3-DIHYDRO-5-PHENYL-2H-1,4-BENZODIAZEPIN-2-ONE · Ro-5-2921 · RARECHEM EM WB 0256 · 5-(Phenyl)-1H-1,4-benzodiazepin-2(3H)-one · 5-PHENYL-1H-BENZO[E][1,4]DIAZEPIN-2(3H)-ONE · 5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one · 1,3-DIHYDRO-5-PHENYL-1,4-BENZODIAZEPIN-2-ONE

https://huagongshe.com/de/chemical/76175

Molekülstruktur von 1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-on

Identifikatoren & physikalische Daten

CAS No.2898-08-0
SummenformelC15H12N2O
Durchschnittliche Molmasse236,27 g/mol
Monoisotopische Masse236,094963 g/mol
SMILESO=C1CN=C(c2ccccc2)c2ccccc2N1
InChIKeyIVUAAOBNUNMJQC-UHFFFAOYSA-N
PubChem CID76175
ChEMBLCHEMBL13458
EC No.220-781-3
DTXSIDDTXSID30183178
Lokaler Name1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-on

Chemische & physikalische Eigenschaften

XLogP2,2
Polarare Oberfläche (TPSA)41,5
H-Brücken-Donoren1
H-Brücken-Akzeptoren2
Frei drehbare Bindungen1
Schwere Atome18
Formalladung0
Komplexität344
LogP (Verteilungskoeffizient)2.18
Löslichkeit27.2 [ug/mL] (The mean of the results at pH 7.4)Chloroform (Slightly), Methanol (Slightly)
Schmelzpunkt170-180 °C
Siedepunkt424.4±45.0 °C(Predicted)
Dichte1.21±0.1 g/cm3(Predicted)
LagerbedingungenStore at -15°C
AggregatzustandSolid
pKa (Säurekonstante)pKa 4.17/12.49(2% aq. EtOH,t =25) (Uncertain)
FarbeWhite to Pale Yellow
CAS Datenbank2898-08-0(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-EinstufungDangerH301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, 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. 3 (33.3%)
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