CAS 16533-71-4 | Benzoic acid, 4-methyl-3,5-dinitro- | CAS Number 16533-71-4

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16533-71-4 | Benzoic acid, 4-methyl-3,5-dinitro-

CAS No: 16533-71-4 Catalog No: AG001W3Z MDL No:MFCD00007175

Product Description

Catalog Number:

AG001W3Z

Chemical Name:

Benzoic acid, 4-methyl-3,5-dinitro-

CAS Number:

16533-71-4

Molecular Formula:

C8H6N2O6

Molecular Weight:

226.1430

MDL Number:

MFCD00007175

IUPAC Name:

4-methyl-3,5-dinitrobenzoic acid

InChI:

InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

InChI Key:

LZWWZQXBKVZKIP-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1cc(cc(c1C)[N+](=O)[O-])C(=O)O

EC Number:

240-603-8

NSC Number:

5589

Properties

Complexity:

296

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

226.023g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

226.144g/mol

Monoisotopic Mass:

226.023g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

129A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.3

Literature

Title	Journal
(Methanol-κO)(2-methyl-3,5-dinitro-benzoato-κO)triphenyl-tin(IV).	Acta crystallographica. Section E, Structure reports online 20110501
Hydrogen bond mediated open-frame networks in coordination polymers: supramolecular assemblies of Pr(III) and 3,5-dinitro-4-methylbenzoic acid with aza-donor compounds.	Chemical communications (Cambridge, England) 20050414
Solvent-dependent coordination polymers: cobalt complexes of 3,5-dinitrobenzoic acid and 3,5-dinitro-4-methylbenzoic acid with 4,4'-bipyrdine.	Inorganic chemistry 20040126