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89562-54-9 | Phenol, 4-(6-fluoro-2-quinolinyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 89562-54-9 Catalog No: AG003Y7S MDL No:
Product Description
Catalog Number:
AG003Y7S
Chemical Name:
Phenol, 4-(6-fluoro-2-quinolinyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
89562-54-9
Molecular Formula:
C21H13FN4O8
Molecular Weight:
468.3483
IUPAC Name:
4-(6-fluoroquinolin-2-yl)phenol;2,4,6-trinitrophenol
InChI:
InChI=1S/C15H10FNO.C6H3N3O7/c16-12-4-8-15-11(9-12)3-7-14(17-15)10-1-5-13(18)6-2-10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-9,18H;1-2,10H
InChI Key:
VQDDOBMUFBXTSG-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Oc1ccc(cc1)c1ccc2c(n1)ccc(c2)F
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
468.072g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
468.353g/mol
Monoisotopic Mass:
468.072g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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