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848347-44-4 | Pentafluorophenyl nicotinate
CAS No: 848347-44-4 Catalog No: AG004QTP MDL No:MFCD09064938
Product Description
Catalog Number:
AG004QTP
Chemical Name:
Pentafluorophenyl nicotinate
CAS Number:
848347-44-4
Molecular Formula:
C12H4F5NO2
Molecular Weight:
289.1577
MDL Number:
MFCD09064938
IUPAC Name:
(2,3,4,5,6-pentafluorophenyl) pyridine-3-carboxylate
InChI:
InChI=1S/C12H4F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)5-2-1-3-18-4-5/h1-4H
InChI Key:
AXHLJDBUUFUDCF-UHFFFAOYSA-N
SMILES:
O=C(c1cccnc1)Oc1c(F)c(F)c(c(c1F)F)F
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.016g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
289.161g/mol
Monoisotopic Mass:
289.016g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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