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89562-57-2 | Quinoline, 2-(3-fluorophenyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 89562-57-2 Catalog No: AG003Y7R MDL No:
Product Description
Catalog Number:
AG003Y7R
Chemical Name:
Quinoline, 2-(3-fluorophenyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
89562-57-2
Molecular Formula:
C21H13FN4O7
Molecular Weight:
452.3489
IUPAC Name:
2-(3-fluorophenyl)quinoline;2,4,6-trinitrophenol
InChI:
InChI=1S/C15H10FN.C6H3N3O7/c16-13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)17-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-10H;1-2,10H
InChI Key:
YSMBQAVYCVUKBD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Fc1cccc(c1)c1ccc2c(n1)cccc2
Properties
Complexity:
547
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.077g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
452.354g/mol
Monoisotopic Mass:
452.077g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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