Basic information
- CAS
124379-29-9- Standard SMILES
O=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21- InChIKey
JGMBHJNMQVKDMW-NSHDSACASA-N- Molecular formula
- C16H12Cl2O
- Average molar mass
- 291.2 g/mol
- Monoisotopic mass
- 290.0265204
Names & identifiers
- Preferred name
- Sertraline ketone
- IUPAC
- (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
- English name
- 4-(3,4-Dichloro-phenyl)-3,4-dihydro-2H-naphthalen-1-one
- Molecular formula
- C16H12Cl2O
- Molecular weight
- 291.17
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
124379-29-9- PubChem CID
- 1474501
- DTXSID
DTXSID40924791- UNII
- 3383LZ11NQ
- EC Number
- 444-830-5、602-993-1
- Nikkaji
- J895.403H
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 344
Experimental & physicochemical properties
Kovats Retention Index2480
Physicochemical properties
- Melting point
- 840 C · 840C
- Boiling point
- 403 · 403.0±45.0 °C(Predicted)
- Density
- 1.318 · 1.318±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Benzene (Slightly), Chloroform (Slightly), Dichloromethane, Methanol (Slightly)
- form
- Solid
- color
- Dark Yellow
- FDA UNII
- 3383 LZ11NQ · 3383LZ11NQ
- Hazard statements
- 413 · H413
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
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]
Hazard information
Regulatory InformationStatus: Active Update: 31-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30635
Hazard Classes and Categories
Aquatic Chronic 4 (100%)
Hazardous to the aquatic environment (chronic) - category 4
Aquatic Chronic 4
Regulatory information
Regulatory InformationStatus: Active Update: 31-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30635
Safety data
- Hazard statements
- H413
- REACH Registrations
- Active
Chemistry & industry
Applications
UsesAn intermediate in the synthesis of the drug Sertraline.
Suppliers50 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
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南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
深圳卓越生物医药科技有限公司0755-26050679 18318671572 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
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广州万仟医药科技有限公司13928768873 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466105 15377573527 · [email protected]
济南药研药物化学有限公司[email protected]
湖北康鑫源顺医药化工有限公司027-51831887 15337167856 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
南京美韬医药科技有限公司[email protected] · [email protected]
海蔚化学86-21-51086038 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
Shanxi Xuanran Import and Export Trade Co., Ltd.+8617735180244 · [email protected]
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河南奥创化工有限公司+86-0371-63689365 +8618638391208 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Shenzhen Excellent Biomedical Technology Co.,Ltd.+86-0755-26050679 15915472436 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
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Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418684 +86-18949823763 · [email protected]
广州市震霖医药科技有限公司18102736234 · [email protected]
上海嘉捷生物科技有限公司19542788059
Henan Fengda Chemical Co., Ltd+86-371-86557731 +86-13613820652 · [email protected]
Related reactions
3 records
Compound notes
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