Dibenzo[b,e]thiepin-11(6H)-on

Dibenzo[b,e]thiepin-11(6H)-one

HCID 73741

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Grundinformationen

CAS: 1531-77-7
Standard-SMILES: O=C1c2ccccc2CSc2ccccc21
InChIKey: JGJDEWXZEIHBNW-UHFFFAOYSA-N
Summenformel: C14H10OS
Durchschnittliche Molmasse: 226,3 g/mol
Monoisotopische Masse: 226,04523611

Namen und Bezeichner

Bevorzugter Name: Dibenzo[b,e]thiepin-11(6H)-one
IUPAC: 6H-benzo[c][1]benzothiepin-11-one
Lokaler Name: Dibenzo[b,e]thiepin-11(6H)-on
Englischer Name: Dibenzo[b,e]thiepin-11(6H)-one
Summenformel: C14H10OS
Molmasse: 226.29

Namen und Synonyme

Dibenzo[b,e]thiepin-11(6H)-one1531-77-7Dibenzo(b,e)thiepin-11(6H)-oneEINECS 216-241-1DTXSID50165219RefChem:132818DTXCID7087710216-241-16,11-Dihydrodibenzo[b,e]thiepin-11-oneHomothioxanthone6H-benzo[c][1]benzothiepin-11-oneMFCD02093738

Weitere Namen anzeigen

DothiepinoneDosulepin Impurity BDothiepin EP Impurity BDosulepin EP Impurity BMercaptopurine Impurity 9-13C211-Oxo-6,11-dihydrodibenzo thiepin

6,11-Dihydrodibenzo(b,e)thiepin-11-oneAS-50240SY037757O11519EN300-6759325Dibenz[b,e]thiepin-11(6H)-oneDosulepin Hydrochloride Imp. B (EP); Dosulepin Imp. B (EP); Dibenzo[b,e]thiepin-11(6H)-one; Dosulepin Hydrochloride Impurity B; Dosulepin Impurity B1-Oxo-6,11-dihydrodibenzo[b,e]thiepin

Datenbank-Bezeichner

CAS: 1531-77-7
PubChem CID: 73741
DTXSID: DTXSID50165219
UNII: 6U28WH7DFM
EC Number: 216-241-1
Nikkaji: J206.753F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 42,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 16
Formalladung: 0
Komplexität: 276

Physikochemische Eigenschaften

Schmelzpunkt: 86 · 86-88 °C(lit.)
Siedepunkt: 175 · 175-180°C 1mm
Dichte: 1.1989 · 1.1989 (rough estimate)
Brechungsindex: 1.57 · 1.5700 (estimate)
Flammpunkt: 175 · 175-180°C/1mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
InChI: InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
InChIKey: JGJDEWXZEIHBNW-UHFFFAOYSA-N
SMILES: S1CC2=CC=CC=C2C(=O)C2=CC=CC=C12
CAS Datenbank: 1531 · 1531-77-7(CAS DataBase Reference)
NIST chemische Informationen: -11 · Dibenzo[b,e]thiepin-11(6H)-one(1531-77-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (4 of 12) of reports.

Warning

H315 (58.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (58.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 4 of 12 reports by companies.；There are 5 notifications provided by 8 of 12 reports by companies with hazard statement code(s).；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.