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136833-36-8 | Benzoic acid, 5-chloro-2,4-dinitro-
CAS No: 136833-36-8 Catalog No: AG0012FF MDL No:MFCD00091829
Product Description
Catalog Number:
AG0012FF
Chemical Name:
Benzoic acid, 5-chloro-2,4-dinitro-
CAS Number:
136833-36-8
Molecular Formula:
C7H3ClN2O6
Molecular Weight:
246.5615
MDL Number:
MFCD00091829
IUPAC Name:
5-chloro-2,4-dinitrobenzoic acid
InChI:
InChI=1S/C7H3ClN2O6/c8-4-1-3(7(11)12)5(9(13)14)2-6(4)10(15)16/h1-2H,(H,11,12)
InChI Key:
VVQOEJCXWMGEJG-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(cc1C(=O)O)Cl
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.968g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.559g/mol
Monoisotopic Mass:
245.968g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Synthesis and structure-activity relationships for 2,4-dinitrobenzamide-5-mustards as prodrugs for the Escherichia coli nfsB nitroreductase in gene therapy. | Journal of medicinal chemistry 20070322 |
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