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16596-50-2 | Hexane, 1,1,1-trinitro-
CAS No: 16596-50-2 Catalog No: AG001WG7 MDL No:
Product Description
Catalog Number:
AG001WG7
Chemical Name:
Hexane, 1,1,1-trinitro-
CAS Number:
16596-50-2
Molecular Formula:
C6H11N3O6
Molecular Weight:
221.1680
IUPAC Name:
1,1,1-trinitrohexane
InChI:
InChI=1S/C6H11N3O6/c1-2-3-4-5-6(7(10)11,8(12)13)9(14)15/h2-5H2,1H3
InChI Key:
XBBOYEOGTAXAQT-UHFFFAOYSA-N
SMILES:
CCCCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
226
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.065g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.169g/mol
Monoisotopic Mass:
221.065g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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