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4436-27-5 | 2-iodo-1,3,5-trinitro-benzene
CAS No: 4436-27-5 Catalog No: AG0071YD MDL No:
Product Description
Catalog Number:
AG0071YD
Chemical Name:
2-iodo-1,3,5-trinitro-benzene
CAS Number:
4436-27-5
Molecular Formula:
C6H2IN3O6
Molecular Weight:
339.0010
IUPAC Name:
2-iodo-1,3,5-trinitrobenzene
InChI:
InChI=1S/C6H2IN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
InChI Key:
ZECBCPLUOMIFAA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])I
EC Number:
224-645-4
NSC Number:
76678
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.899g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
339.001g/mol
Monoisotopic Mass:
338.899g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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