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82129-64-4 | 2,4-Hexanedione, 1-[3-(trifluoromethyl)phenyl]-
CAS No: 82129-64-4 Catalog No: AG005AA1 MDL No:
Product Description
Catalog Number:
AG005AA1
Chemical Name:
2,4-Hexanedione, 1-[3-(trifluoromethyl)phenyl]-
CAS Number:
82129-64-4
Molecular Formula:
C13H13F3O2
Molecular Weight:
258.2363
IUPAC Name:
1-[3-(trifluoromethyl)phenyl]hexane-2,4-dione
InChI:
InChI=1S/C13H13F3O2/c1-2-11(17)8-12(18)7-9-4-3-5-10(6-9)13(14,15)16/h3-6H,2,7-8H2,1H3
InChI Key:
OOYWHQWMWCWWEY-UHFFFAOYSA-N
SMILES:
CCC(=O)CC(=O)Cc1cccc(c1)C(F)(F)F
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.087g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.24g/mol
Monoisotopic Mass:
258.087g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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