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5459-50-7 | 2-iodo-5-nitro-aniline
CAS No: 5459-50-7 Catalog No: AG00DHY7 MDL No:MFCD16877042
Product Description
Catalog Number:
AG00DHY7
Chemical Name:
2-iodo-5-nitro-aniline
CAS Number:
5459-50-7
Molecular Formula:
C6H5IN2O2
Molecular Weight:
264.0206
MDL Number:
MFCD16877042
IUPAC Name:
2-iodo-5-nitroaniline
InChI:
InChI=1S/C6H5IN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
InChI Key:
VKQOHFHGWCXKOA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(c(c1)N)I
NSC Number:
24060
Properties
Complexity:
159
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.94g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
264.022g/mol
Monoisotopic Mass:
263.94g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Interplay of hydrogen bonds, iodo...nitro interactions and aromatic pi...pi stacking interactions in iodo-nitroanilines. | Acta crystallographica. Section B, Structural science 20020801 |
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