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893740-09-5 | 5-Pentafluorophenyl-nicotinic acid methyl ester
CAS No: 893740-09-5 Catalog No: AG01EYRH MDL No:
Product Description
Catalog Number:
AG01EYRH
Chemical Name:
5-Pentafluorophenyl-nicotinic acid methyl ester
CAS Number:
893740-09-5
Molecular Formula:
C13H6F5NO2
Molecular Weight:
303.1843
IUPAC Name:
methyl 5-(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylate
InChI:
InChI=1S/C13H6F5NO2/c1-21-13(20)6-2-5(3-19-4-6)7-8(14)10(16)12(18)11(17)9(7)15/h2-4H,1H3
InChI Key:
AQNSNLGMYKHQFJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cncc(c1)c1c(F)c(F)c(c(c1F)F)F
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.032g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.188g/mol
Monoisotopic Mass:
303.032g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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