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Home > Nitro Compounds > 21161-11-5
21161-11-5 | 2-Nitroisophthalic acid
CAS No: 21161-11-5 Catalog No: AG0033EY MDL No:MFCD00017007
Product Description
Catalog Number:
AG0033EY
Chemical Name:
2-Nitroisophthalic acid
CAS Number:
21161-11-5
Molecular Formula:
C8H5NO6
Molecular Weight:
211.1284
MDL Number:
MFCD00017007
IUPAC Name:
2-nitrobenzene-1,3-dicarboxylic acid
InChI:
InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChI Key:
CAHWDGJDQYAFHM-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(cccc1C(=O)O)C(=O)O
EC Number:
244-253-7
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.012g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
211.129g/mol
Monoisotopic Mass:
211.012g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| A new two-dimensional cadmium metal-organic framework: poly[bis(4,7-diphenyl-1,10-phenanthroline)(μ3-5-nitroisophthalato)cadmium(II)]. | Acta crystallographica. Section C, Crystal structure communications 20121101 |
| catena-Poly[[[aqua-[2-(6-chloro-pyridin-3-yl)acetato-κO]sodium]-di-μ-aqua] monohydrate]. | Acta crystallographica. Section E, Structure reports online 20120501 |
| catena-Poly[[(3-methyl-sulfanyl-1,2,4-thia-diazole-5-thiol-ato)sodium]di-μ-aqua-κO:O]. | Acta crystallographica. Section E, Structure reports online 20100101 |
| Poly[[diaqua-(3-carb-oxy-5-nitro-ben-zo-ato)(μ-5-nitro-benzene-1,3-dicarboxyl-ato)neodymium(III)] 2.5-hydrate]. | Acta crystallographica. Section E, Structure reports online 20090901 |
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