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121258

Sigma-Aldrich

3,5-Dinitrobenzoic acid

99%

Synonym(s):

DNBA

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About This Item

Linear Formula:
(O2N)2C6H3CO2H
CAS Number:
99-34-3
Molecular Weight:
212.12
Beilstein:
1914286
EC Number:
202-751-1
MDL number:
MFCD00007253
UNSPSC Code:
12352100
eCl@ss:
39032062
PubChem Substance ID:
24847456
NACRES:
NA.22

Assay

99%

form

solid

mp

204-206 °C (lit.)

solubility

ethanol: soluble 0.5 g/10 mL, clear, yellow to very deep greenish-yellow

SMILES string

OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O

InChI

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

InChI key

VYWYYJYRVSBHJQ-UHFFFAOYSA-N

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General description

3,5-Dinitrobenzoic acid forms an adduct with 3,5-dimethylpyridine and the crystal structure of adduct has been studied at room temperature and 80K for both undeuterated and deuterated compounds. It forms 1:1 cocrystal with analgesic drug, ethenzamide and exists in two polymorphic forms.

Application

3,5-Dinitrobenzoic acid was used in the derivatization of resins and determination of ampicillin.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302,H315,H319,H335,H413

Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 4 - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Analytical Letters, 26, 2397-2397 (1993)
The quasi-symmetric OHN and ODN bridges in the adducts of 3, 5-dimethylpyridine with 3, 5-dinitrobenzoic acid.
Jerzykiewicz LB, et al.
Journal of Molecular Structure, 440(1), 175-185 (1998)
A J Bourque et al.
Analytical chemistry, 65(21), 2983-2989 (1993-11-01)
The effect of cross-linking, surface area, and porous nature of modified polystyrene-divinylbenzene (STY-DVB) reagents has been investigated. The supports were prepared via two techniques and modified to contain various chemical functionalities. These reagents were used in an on-line reactor for
Polymorphs and solvates of a cocrystal involving an analgesic drug, ethenzamide, and 3, 5-dinitrobenzoic acid.
Aitipamula S, et al.
Crystal Growth & Design, 10(5), 2229-2238 (2010)
Mehmet Karabacak et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 93, 33-46 (2012-04-03)
Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 4-chloro-3,5-dinitrobenzoic acid (CDNBA) were carried out by using density functional (DFT/B3LYP) method with 6-311++G(d,p) as basis set. To determine lowest-energy molecular conformation of the title molecule, the selected torsion
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