Acetamide,2,2,2-trifluoro-N-[(7S)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-

Modify Date: 2025-09-21 12:07:00

Acetamide,2,2,2-trifluoro-N-[(7S)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]- structure	Common Name	Acetamide,2,2,2-trifluoro-N-[(7S)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-
	CAS Number	76129-16-3	Molecular Weight	469.47400
	Density	1.37g/cm3	Boiling Point	686ºC at 760 mmHg
	Molecular Formula	C₂₂H₂₂F₃NO₅S	Melting Point	N/A
	MSDS	N/A	Flash Point	368.7ºC

Name	Acetamide, 2,2,2-trifluoro-N-[5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, (S)

Density	1.37g/cm3
Boiling Point	686ºC at 760 mmHg
Molecular Formula	C₂₂H₂₂F₃NO₅S
Molecular Weight	469.47400
Flash Point	368.7ºC
Exact Mass	469.11700
PSA	99.16000
LogP	4.51820
Index of Refraction	1.578

CHEMICAL IDENTIFICATION

RTECS NUMBER :: AC8660000

CHEMICAL NAME :: Acetamide, N-(5,6,7,9-tetrahydro-10-(methylthio)-9-oxo-1,2,3-tri methoxybenzo(a)heptal en-7- yl)-2,2,2-trifluoro-, (S)-

CAS REGISTRY NUMBER :: 76129-16-3

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C22-H22-F3-N-O5-S

MOLECULAR WEIGHT :: 469.51

WISWESSER LINE NOTATION :: L B677 MV&T&J CO1 DO1 EO1 JMVXFFF NS1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1451 ug/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 24,636,1981

Benzo[a]heptalen-9(5H)-one,7-amino-6,7-dihydro-1,2,3-trimethoxy-10-(methylthio)-, (7S)- structure

Benzo[a]heptale...

CAS#:2731-16-0

Trifluoroacetic anhydride structure

Trifluoroacetic...

CAS#:407-25-0

~96%

Acetamide,2,2,2-trifluoro-N-[(7S)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]- Structure

Acetamide,2,2,2...

CAS#:76129-16-3

Literature: Quinn, Frank R.; Beisler, John A. Journal of Medicinal Chemistry, 1981 , vol. 24, # 3 p. 251 - 256

Precursor 2
CAS#:2731-16-0 Benzo[a]heptale... CAS#:407-25-0 Trifluoroacetic...
DownStream 2
CAS#:76129-11-8 Benzo[a]heptale... CAS#:92264-45-4 N-(Trifluoroace...

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