Fluralaner Impurity 2

CAT: 1596-AR-F10523-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F10523-02Size:25 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

864725-62-2

Synonyms

4- (5- (3,5-dichlorophenyl) -5- (trifluoromethyl) -4,5-dihydroisoxazol-3-yl) -2-methylbenzoic acid

Molecular Formula

C18H12Cl2F3NO3

Molecular Weight

418.19

API Name

Fluralaner

Chemical Information

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid

CAS Number	864725-62-2
PubChem CID	23159811
IUPAC Name	4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
Molecular Formula	C18H12Cl2F3NO3
Molecular Weight	418.2
XLogP	5.4
Topological Polar Surface Area	58.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	605

SMILES

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

InChI

InChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26)

InChIKey

KBWVSPGZOPXKRR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 864725-62-2

CID: 23159811

Formula: C18H12Cl2F3NO3

MW: 418.2

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	418.2
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	417.0146331
Monoisotopic Mass	417.0146331
Topological Polar Surface Area	58.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	605
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