CAS 528-45-0 | 3,4-Dinitrobenzoic acid | CAS Number 528-45-0

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528-45-0 | 3,4-Dinitrobenzoic acid

CAS No: 528-45-0 Catalog No: AG003IIZ MDL No:MFCD00007255

Product Description

Catalog Number:

AG003IIZ

Chemical Name:

3,4-Dinitrobenzoic acid

CAS Number:

528-45-0

Molecular Formula:

C7H4N2O6

Molecular Weight:

212.1165

MDL Number:

MFCD00007255

IUPAC Name:

3,4-dinitrobenzoic acid

InChI:

InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)

InChI Key:

OMVRRHJJQILIJX-UHFFFAOYSA-N

SMILES:

O=N(=O)c1cc(ccc1N(=O)=O)C(=O)O

EC Number:

208-433-9

UNII:

0L3N4T0GPD

NSC Number:

60713

Properties

Complexity:

293

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

212.007g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

212.117g/mol

Monoisotopic Mass:

212.007g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

129A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.1

Literature

Title	Journal
High-Z' and twinning behavior in 3,4-dinitrobenzoic acid.	Acta crystallographica. Section C, Crystal structure communications 20111001
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Modular approach toward supramolecular functional assemblies: characterization of Donor-spacer-acceptor ternary complexes.	The journal of physical chemistry. A 20050714