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933673-29-1 | 5-Nitro-6-trifluoromethyl-benzo[1,3]dioxol-2-one
CAS No: 933673-29-1 Catalog No: AG01EZC4 MDL No:
Product Description
Catalog Number:
AG01EZC4
Chemical Name:
5-Nitro-6-trifluoromethyl-benzo[1,3]dioxol-2-one
CAS Number:
933673-29-1
Molecular Formula:
C8H2F3NO5
Molecular Weight:
249.1004
IUPAC Name:
5-nitro-6-(trifluoromethyl)-1,3-benzodioxol-2-one
InChI:
InChI=1S/C8H2F3NO5/c9-8(10,11)3-1-5-6(17-7(13)16-5)2-4(3)12(14)15/h1-2H
InChI Key:
KDMJRQYXSKZXIW-UHFFFAOYSA-N
SMILES:
O=c1oc2c(o1)cc(c(c2)[N+](=O)[O-])C(F)(F)F
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.989g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.101g/mol
Monoisotopic Mass:
248.989g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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