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87964-28-1 | Butanoic acid, 4-[3,5-bis(trifluoromethyl)phenoxy]-, ethyl ester
CAS No: 87964-28-1 Catalog No: AG004D42 MDL No:
Product Description
Catalog Number:
AG004D42
Chemical Name:
Butanoic acid, 4-[3,5-bis(trifluoromethyl)phenoxy]-, ethyl ester
CAS Number:
87964-28-1
Molecular Formula:
C14H14F6O3
Molecular Weight:
344.2496
IUPAC Name:
ethyl 4-[3,5-bis(trifluoromethyl)phenoxy]butanoate
InChI:
InChI=1S/C14H14F6O3/c1-2-22-12(21)4-3-5-23-11-7-9(13(15,16)17)6-10(8-11)14(18,19)20/h6-8H,2-5H2,1H3
InChI Key:
CZLJFYOZGUYSFW-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCOc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.085g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.253g/mol
Monoisotopic Mass:
344.085g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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