Fluralaner Impurity 55

CAT: 1299-RM-F101055-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F101055-02Size:25 mg

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CAS Number

864736-32-3

Synonyms

Methyl 4- (5- (3,5-dichlorophenyl) -5- (trifluoromethyl) -4,5-dihydroisoxazol-3-yl) -2-methylbenzoate

Molecular Formula

C19H14Cl2F3NO3

Molecular Weight

432.22

Target Alternative Name

Fluralaner

Product Name Synonym

Methyl 4- (5- (3,5-dichlorophenyl) -5- (trifluoromethyl) -4,5-dihydroisoxazol-3-yl) -2-methylbenzoate

Chemical Information

Methyl 4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate

CAS Number	864736-32-3
PubChem CID	59563501
IUPAC Name	methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
Molecular Formula	C19H14Cl2F3NO3
Molecular Weight	432.2
XLogP	5.7
Topological Polar Surface Area	47.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	620

SMILES

CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)OC

InChI

InChI=1S/C19H14Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27-2)16-9-18(28-25-16,19(22,23)24)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3

InChIKey

QLEKSZJORBGUOU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 864736-32-3

CID: 59563501

Formula: C19H14Cl2F3NO3

MW: 432.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	432.2
XLogP3	5.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	431.0302832
Monoisotopic Mass	431.0302832
Topological Polar Surface Area	47.9 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	620
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes