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87639-55-2 | 1-Butanone, 1-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)-
CAS No: 87639-55-2 Catalog No: AG004HL3 MDL No:
Product Description
Catalog Number:
AG004HL3
Chemical Name:
1-Butanone, 1-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)-
CAS Number:
87639-55-2
Molecular Formula:
C13H15F3O2
Molecular Weight:
260.2522
IUPAC Name:
1-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-one
InChI:
InChI=1S/C13H15F3O2/c1-10-4-6-11(7-5-10)12(17)3-2-8-18-9-13(14,15)16/h4-7H,2-3,8-9H2,1H3
InChI Key:
VTGUCNPNGNBWAA-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C)CCCOCC(F)(F)F
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.102g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.256g/mol
Monoisotopic Mass:
260.102g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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