AG001TYY

163266-02-2 | 1,3-Butanedione, 4,4,4-trifluoro-1-(2-methylphenyl)-

AG001TYY

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CAS Number	163266-02-2
Catalog Number	AG001TYY(AGN-PC-0NKWOF)
Chemical Name	1,3-Butanedione, 4,4,4-trifluoro-1-(2-methylphenyl)-
IUPAC Name	4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione
InChI	InChI=1S/C11H9F3O2/c1-7-4-2-3-5-8(7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChI Key	NSWJGKUEKYWEEF-UHFFFAOYSA-N
MDL Number	MFCD03420671
Molecular Formula	C11H9F3O2
Molecular Weight	230.1832
SMILES	O=C(C1=CC=CC=C1C)CC(C(F)(F)F)=O
Synonyms	163266-02-2, 4,4,4-Trifluoro-1-(o-tolyl)butane-1,3-dione, 1,3-Butanedione, 4,4,4-trifluoro-1-(2-methylphenyl)-, 4-(2-methylphenyl)-1,1,1-trifluoro-2,4-butanedione, Moxifloxacin Impurity 13, 4,4,4-Trifluoro-1-(2-methylphenyl)butane-1,3-dione, SCHEMBL1924223, CTK0E6103, DTXSID50578163, NSWJGKUEKYWEEF-UHFFFAOYSA-N, MFCD03420671, AKOS000210845, ZINC100072621, DS-5223, PC48585, AK126439, AX8243473, 4,4,4-Trifluoro-1-(2-methylphenyl)-1,3-butanedione, 1-(2-methyl-phenyl)-4,4,4-trifluoro-butane-1,3-dione,

Complexity	283
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	230.055g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	230.186g/mol
Monoisotopic Mass	230.055g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	34.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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