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1689-85-6 | Benzonitrile, 4-(acetyloxy)-3,5-diiodo-
CAS No: 1689-85-6 Catalog No: AG001YCY MDL No:
Product Description
Catalog Number:
AG001YCY
Chemical Name:
Benzonitrile, 4-(acetyloxy)-3,5-diiodo-
CAS Number:
1689-85-6
Molecular Formula:
C9H5I2NO2
Molecular Weight:
412.9504
IUPAC Name:
(4-cyano-2,6-diiodophenyl) acetate
InChI:
InChI=1S/C9H5I2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3
InChI Key:
IXJCNATXMBKYKO-UHFFFAOYSA-N
SMILES:
N#Cc1cc(I)c(c(c1)I)OC(=O)C
EC Number:
216-883-2
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.841g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.953g/mol
Monoisotopic Mass:
412.841g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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