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89863-80-9 | Benzeneacetic acid, 3-(trifluoromethyl)-, octyl ester
CAS No: 89863-80-9 Catalog No: AG003WHK MDL No:
Product Description
Catalog Number:
AG003WHK
Chemical Name:
Benzeneacetic acid, 3-(trifluoromethyl)-, octyl ester
CAS Number:
89863-80-9
Molecular Formula:
C17H23F3O2
Molecular Weight:
316.3585
IUPAC Name:
octyl 2-[3-(trifluoromethyl)phenyl]acetate
InChI:
InChI=1S/C17H23F3O2/c1-2-3-4-5-6-7-11-22-16(21)13-14-9-8-10-15(12-14)17(18,19)20/h8-10,12H,2-7,11,13H2,1H3
InChI Key:
XDQWHHTXUSWJCJ-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)Cc1cccc(c1)C(F)(F)F
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.165g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.364g/mol
Monoisotopic Mass:
316.165g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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