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Home > Fluorides > 138528-18-4
138528-18-4 | Benzene, 1,3-dinitro-5-[[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]methyl]-
CAS No: 138528-18-4 Catalog No: AG0019DA MDL No:
Product Description
Catalog Number:
AG0019DA
Chemical Name:
Benzene, 1,3-dinitro-5-[[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)oxy]methyl]-
CAS Number:
138528-18-4
Molecular Formula:
C13H9F9N2O5
Molecular Weight:
444.2066
IUPAC Name:
1,3-dinitro-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene
InChI:
InChI=1S/C13H9F9N2O5/c14-10(15,11(16,17)12(18,19)13(20,21)22)1-2-29-6-7-3-8(23(25)26)5-9(4-7)24(27)28/h3-5H,1-2,6H2
InChI Key:
LVRIAIQVLBUHAZ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(COCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)cc(c1)[N+](=O)[O-]
Properties
Complexity:
581
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.037g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
444.21g/mol
Monoisotopic Mass:
444.037g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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