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7793-14-8 | Quinoline, 2-(4-fluorophenyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 7793-14-8 Catalog No: AG0056IJ MDL No:
Product Description
Catalog Number:
AG0056IJ
Chemical Name:
Quinoline, 2-(4-fluorophenyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
7793-14-8
Molecular Formula:
C21H13FN4O7
Molecular Weight:
452.3489
IUPAC Name:
2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol
InChI:
InChI=1S/C15H10FN.C6H3N3O7/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(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:
IZWJFBVBBVSBTL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Fc1ccc(cc1)c1ccc2c(n1)cccc2
Properties
Complexity:
539
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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