AG00DBA8

55579-69-6 | 5-(4-Trifluoromethyl-phenyl)-cyclohexane-1,3-dione

AG00DBA8

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CAS Number	55579-69-6
Catalog Number	AG00DBA8(AGN-PC-0JTK2J)
Chemical Name	5-(4-Trifluoromethyl-phenyl)-cyclohexane-1,3-dione
IUPAC Name	5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
InChI	InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,9H,5-7H2
InChI Key	HBUZHLJGLPSVNC-UHFFFAOYSA-N
MDL Number	MFCD00104794
Molecular Formula	C13H11F3O2
Molecular Weight	256.2204
SMILES	FC(C1C=CC(=CC=1)C1CC(CC(C1)=O)=O)(F)F
Synonyms	55579-69-6, 5-(4-(TRIFLUOROMETHYL)PHENYL)CYCLOHEXANE-1,3-DIONE, 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione, 5-(4-TRIFLUOROMETHYL-PHENYL)-CYCLOHEXANE-1,3-DIONE, HBUZHLJGLPSVNC-UHFFFAOYSA-N, 5-(4-trifluoromethylphenyl)-1,3-cyclohexanedione, AC1LCCH8, 1,3-Cyclohexanedione, 5-[4-trifluoromethylphenyl]-, SCHEMBL5329450, CHEMBL1938993, CTK5A3822, DTXSID50344749, CS-D0086, 5571AE, SBB055317, AKOS017547680, ZINC100100030, PC48580, ABA-6912613, AK142942, AX8101127, FT-0728268, C-57122, 5-[4-(Trifluoromethyl)phenyl]-1,3-cyclohexanedione #, C13H11F3O2, CID599127, 5- -CYCLOHEXANE-1,3-DIONE, 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(dimethylamino)prop-2-enal,

Complexity	325
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	256.071g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	256.224g/mol
Monoisotopic Mass	256.071g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	34.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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