Sertraline ketone

HCID 1474501

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Grundinformationen

CAS: 124379-29-9
Standard-SMILES: O=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: JGMBHJNMQVKDMW-NSHDSACASA-N
Summenformel: C16H12Cl2O
Durchschnittliche Molmasse: 291,2 g/mol
Monoisotopische Masse: 290,0265204

Namen und Bezeichner

Bevorzugter Name: Sertraline ketone
IUPAC: (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
Englischer Name: 4-(3,4-Dichloro-phenyl)-3,4-dihydro-2H-naphthalen-1-one
Summenformel: C16H12Cl2O
Molmasse: 291.17

Namen und Synonyme

124379-29-9Sertraline ketoneSertraline, ketone(S)-4-(3,4-Dichlorophenyl)-1-tetralone3383LZ11NQ1(2H)-Naphthalenone, 4-(3,4-dichlorophenyl)-3,4-dihydro-, (4S)-(S)-4-(3,4-DICHLOROPHENYL)-3,4-DIHYDRO-1-NAPHTHALENONEEC 444-830-5(S)-4-(3,4-Dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-oneRefChem:884945444-830-5602-993-1

Weitere Namen anzeigen

DASO-005Sertraline EP Impurity F Enantiomer(S)-4-(3,4-Dichlorophenyl)-1-tetralon(4S)-4-(3,4-dichlorophenyl)-1-tetralone4-(3,4-DICHLOROPHENYL)-3,4-DIHYDRO-1(2H)-NAPHTHALENONE4-(3,4-DICHLOROPHENYL)-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONESertraline Impurity 9（Sertraline Tetralone (S)-Isomer）

(S)-4-(3,4-Dichlorophenyl)-3,4-dihydronaphthalen-1(2H)-one(4S)-(3',4'-Dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-oneSertraline Tetralone (S)-Isomer(4S)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2H)-oneSertraline EP Impurity F(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-oneSER ketone

Datenbank-Bezeichner

CAS: 124379-29-9
PubChem CID: 1474501
DTXSID: DTXSID40924791
UNII: 3383LZ11NQ
EC Number: 444-830-5、602-993-1
Nikkaji: J895.403H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,7
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 19
Formalladung: 0
Komplexität: 344

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index2480

Physikochemische Eigenschaften

Schmelzpunkt: 840 C · 840C
Siedepunkt: 403 · 403.0±45.0 °C(Predicted)
Dichte: 1.318 · 1.318±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Benzene (Slightly), Chloroform (Slightly), Dichloromethane, Methanol (Slightly)
Aggregatzustand: Solid
Farbe: Dark Yellow

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.

H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]