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114168-48-8 | Benzoic acid, 4-amino-2,6-dinitro-
CAS No: 114168-48-8 Catalog No: AG000AQ3 MDL No:
Product Description
Catalog Number:
AG000AQ3
Chemical Name:
Benzoic acid, 4-amino-2,6-dinitro-
CAS Number:
114168-48-8
Molecular Formula:
C7H5N3O6
Molecular Weight:
227.1311
IUPAC Name:
4-amino-2,6-dinitrobenzoic acid
InChI:
InChI=1S/C7H5N3O6/c8-3-1-4(9(13)14)6(7(11)12)5(2-3)10(15)16/h1-2H,8H2,(H,11,12)
InChI Key:
HRBPUPBLMZFYBP-UHFFFAOYSA-N
SMILES:
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C(=O)O
UNII:
O22WEX3KL7
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.018g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
227.132g/mol
Monoisotopic Mass:
227.018g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Genotoxicity of nitrosulfonic acids, nitrobenzoic acids, and nitrobenzylalcohols, pollutants commonly found in ground water near ammunition facilities. | Environmental and molecular mutagenesis 20060301 |
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