AG00BYD8

335104-84-2 | Tembotrione [iso]

AG00BYD8

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CAS Number	335104-84-2
Catalog Number	AG00BYD8(AGN-PC-0R905T)
Chemical Name	Tembotrione [iso]
IUPAC Name	2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
InChI	InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
InChI Key	IUQAXCIUEPFPSF-UHFFFAOYSA-N
MDL Number	MFCD11840613
Molecular Formula	C17H16ClF3O6S
Molecular Weight	440.8185
SMILES	ClC1=C(C(=O)C2C(CCCC2=O)=O)C=CC(=C1COCC(F)(F)F)S(=O)(=O)C
UNII	WA5UZ202KS
Synonyms	tembotrione, Tembotrione, 335104-84-2, UNII-WA5UZ202KS, WA5UZ202KS, 2-{2-Chloro-4-mesyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione, 2-(2-Chloro-4-(methylsulfonyl)-3-((2,2,2-trifluoroethoxy)methyl)benzoyl)cyclohexane-1,3-dione, 2-[2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]-1,3-cyclohexanedione, Tembotrione [ISO], HSDB 7881, 2-{2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1,3-cyclohexanedione, 2-{2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione, DSSTox_CID_27037, DSSTox_RID_82058, DSSTox_GSID_47037, SCHEMBL116424, CHEMBL2272077, DTXSID5047037, CHEBI:132273, IUQAXCIUEPFPSF-UHFFFAOYSA-N, Tox21_302382, MFCD11840613, ZINC101175126, 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione, NCGC00256145-01, AE-0172747, CAS-335104-84-2, Tembotrione, PESTANAL(R), analytical standard, 2-{2-chloro-4-(methanesulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione, CID11556911, 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl), 2-[2-chloro-4-mesyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]cyclohexane-1,3-dione, 1,3-Cyclohexanedione, 2-[2chloro-4-(methylsulfonyl)-3-[(2,2,2trifluoroethoxy)methyl]benzoyl]-,

Complexity	714
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	440.031g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	440.814g/mol
Monoisotopic Mass	440.031g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	103A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H317-H400
Packing Group	Ⅲ
Precautionary statements	P280
UN Code	UN 3077

Certificate of Analysis

Lot Number