Home Nitro Compounds 99-34-3
99-34-3,MFCD00007253
Catalog No.:AA003IMO
99-34-3 | 3,5-Dinitrobenzoic acid
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  • Technical Information
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Technical Information
Catalog Number:
AA003IMO
Chemical Name:
3,5-Dinitrobenzoic acid
CAS Number:
99-34-3
Molecular Formula:
C7H4N2O6
Molecular Weight:
212.1165
MDL Number:
MFCD00007253
IUPAC Name:
3,5-dinitrobenzoic acid
InChI:
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
SMILES:
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
EC Number:
202-751-1
UNII:
4V3F9Q018P
NSC Number:
8732
Properties
Computed Properties
 
Complexity:
271  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.007g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
212.117g/mol
Monoisotopic Mass:
212.007g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  

Synonyms
 
3,5-dinitrobenzoate 
3,5-dinitrobenzoic acid 
3,5-Dinitro-benzoic acid 
UNII-4V3F9Q018P 
CCRIS 3129 
NSC 8732 
EINECS 202-751-1 
AI3-01801 
3,5-DNBA 
CHEMBL118713 
CHEBI:73914 
3,5-dinitrobenzenecarboxylic acid 
3,5-dinitrobenzoic acid, silver salt 
VYWYYJYRVSBHJQ-UHFFFAOYSA-N 
4V3F9Q018P 
MFCD00007253 
3,5-Dinitrobenzoic acid, 99% 
3,5-Dinitrobenzoic acid, 98+% 
PubChem14283 
3,5-DinitrobenzoicAcid 
ACMC-209sce 
3,5 dinitrobenzoic acid 
AC1Q5AHZ 
4-carboxy-2,6-dinitrophenyl 
EC 202-751-1 
AC1L1OR4 
AC1Q72SS 
NCIOpen2_008996 
KSC486O5B 
SCHEMBL132541 
DTXSID7059195 
CTK3I6750 
KS-00000CAE 
NSC8732 
3,5-DINITROBENZOIC ACID 
NSC-8732 
STR01728 
ZINC1648205 
ANW-41004 
BBL019137 
BDBM50405315 
SBB007840 
STK317801 
WT1912 
99-34-3 3,5-Dinitrobenzoic acid 
99-34-3 
AKOS000118997 
AB00864 
AC-5972 
CM12706 
MCULE-3763453759 
RP26662 
RTR-032807 
TRA0009092 
AJ-28721 
AK-44162 
Dinitrobenzoic acid 
AN-10464 
BC226091 
BR-44162 
LS-37275 
SC-25127 
TL806408 
AB0007859 
AB1002664 
ST2410323 
TR-032807 
DNBA 
AM20060766 
D0824 
FT-0614716 
ST45061376 
M-5882 
CS-006/03892031 
BENZOIC ACID,3,5-DINITRO MFC7 H4 N2 O6 
I01-1421 
W-100040 
Z56869296 
Benzoic acid, 3,5-dinitro- 
F9995-1665 
3,5-Dinitrobenzoic acid, suitable for photographic applications 
3,5-Dinitrobenzoic acid, Standard for quantitative NMR, TraceCERT(R) 
InChI=1/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11 
null 
3,5-dinitrobenzoate 
3,5-dinitrobenzoesyre 
Benzoic acid,5-dinitro- 
C7H4N2O6 
CID7433 
3-Carboxy-1,5-dinitrobenzene 
C7-H4-N2-O6 
AR-1I6836 
3,5-Dinitrobenzoic acid, 98% 250g 
3,5-Dinitrobenzoic acid, 99% - 250G 250g 
3,5 -Dinitrobenzoic Acid 98% for synthesis 500gm 
6321-09-1 
Literature

Title: Poly[μ(3)-aqua-aqua(μ(3)-3,5-dinitro-benzoato-κO(1):O(3):O(5))caesium].

Journal: Acta crystallographica. Section E, Structure reports online 20121001

Title: Electronic nature of substituent X governs reaction mechanism in aminolysis of 4-pyridyl X-substituted-benzoates in acetonitrile.

Journal: The Journal of organic chemistry 20120706

Title: The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO-LUMO analysis of monomeric and dimeric structures of 4-chloro-3,5-dinitrobenzoic acid.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120701

Title: Dicyclo-hexyl-ammonium 3,5-dinitro-benzoate.

Journal: Acta crystallographica. Section E, Structure reports online 20120701

Title: 2-Hy-droxy-anilinium 3,5-dinitro-benzoate.

Journal: Acta crystallographica. Section E, Structure reports online 20120501

Title: 4-[(4-Amino-phen-yl)sulfon-yl]aniline-3,5-dinitro-benzoic acid (1/1).

Journal: Acta crystallographica. Section E, Structure reports online 20120301

Title: A method for rapid screening of ketone biotransformations: detection of whole cell Baeyer-Villiger monooxygenase activity.

Journal: Enzyme and microbial technology 20120210

Title: N-Methyl-3,5-dinitro-benzamide.

Journal: Acta crystallographica. Section E, Structure reports online 20120101

Title: Effect of the leaving group and solvent combination on the LFER reaction constants.

Journal: International journal of molecular sciences 20120101

Title: Self-assembly of dimeric tetrathiafulvalene-calix[4]pyrrole: receptor for 1,3,5-trinitrobenzene.

Journal: Organic letters 20111202

Title: catena-Poly[[diaqua-lithium]-μ-[rac-cis-(2-carb-oxy-cyclo-hexane-1-carboxyl-ato-κO:O]].

Journal: Acta crystallographica. Section E, Structure reports online 20111201

Title: 3-Amino-benzonitrile-3,5-dinitro-benzoic acid (1/1).

Journal: Acta crystallographica. Section E, Structure reports online 20111101

Title: Poly[(μ-3,5-dinitro-benzoato)(μ-3,5-dinitro-benzoic acid)rubidium].

Journal: Acta crystallographica. Section E, Structure reports online 20110801

Title: Poly[(μ(5)-3,5-dinitro-benzoato)rubidium].

Journal: Acta crystallographica. Section E, Structure reports online 20110701

Title: Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid).

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20110501

Title: [(2R,5R,6S,9R)-6-Isopropyl-9-methyl-1,4-dioxaspiro-[4.5]decan-2-yl]methyl 4-bromo-benzoate.

Journal: Acta crystallographica. Section E, Structure reports online 20110301

Title: Bis(μ-3,5-dinitro-benzoato-κO:O)bis-(μ-3,5-dinitro-benzoato)-κO,O:O;κO:O,O-bis-[(3,5-dinitro-benzoato-κO,O)(1,10-phenanthroline-κN,N)dysprosium(III)].

Journal: Acta crystallographica. Section E, Structure reports online 20110101

Title: catena-Poly[[[diaqua-cobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)-κO,O:O-[tetra-aqua-cobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)-κO:O,O] dihydrate].

Journal: Acta crystallographica. Section E, Structure reports online 20110101

Title: Hydrogen bonding in the anhydrous 1:1 proton-transfer compounds of isonipecotamide with nitro-substituted benzoic acids: the salts of the three isomeric mononitrobenzoic acids and of 3,5-dinitrobenzoic acid.

Journal: Acta crystallographica. Section C, Crystal structure communications 20101201

Title: Bis(4-carbamoylpiperidinium) biphenyl-4,4'-disulfonate.

Journal: Acta crystallographica. Section E, Structure reports online 20101201

Title: Aqua-(2,2'-bipyridine-κN,N')(3,5-dinitro-benzoato-κO)copper(II) tetra-hydro-furan monosolvate.

Journal: Acta crystallographica. Section E, Structure reports online 20100901

Title: Synthesis, spectrophotometric, structural and thermal studies of the charge transfer complex of p-phenylenediamine, as an electron donor with pi acceptor 3,5-dinitrobenzoic acid.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20100801

Title: 4-Methyl-anilinium 3,5-dinitro-benzoate.

Journal: Acta crystallographica. Section E, Structure reports online 20100701

Title: Bis(3,5-dinitro-benzoato-κO)tetra-methano-lcobalt(II).

Journal: Acta crystallographica. Section E, Structure reports online 20100401

Title: 4-(2-Hydroxy-ethyl)anilinium 3-carb-oxy-4-hydroxy-benzene-sulfonate monohydrate.

Journal: Acta crystallographica. Section E, Structure reports online 20091201

Title: Guanidinium quinoline-2-carboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20091201

Title: 2-Methyl-3,5-dinitro-benzoic acid.

Journal: Acta crystallographica. Section E, Structure reports online 20091101

Title: Proton transfer versus nontransfer in compounds of the diazo-dye precursor 4-(phenyldiazenyl)aniline (aniline yellow) with strong organic acids: the 5-sulfosalicylate and the dichroic benzenesulfonate salts, and the 1:2 adduct with 3,5-dinitrobenzoic acid.

Journal: Acta crystallographica. Section C, Crystal structure communications 20091001

Title: 4-(2-Hydroxy-ethyl)anilinium 3,5-dinitro-benzoate.

Journal: Acta crystallographica. Section E, Structure reports online 20090901

Title: Selection of adequate optimization criteria in chromatographic separations.

Journal: Analytical and bioanalytical chemistry 20090701

Title: A 3,5-dinitro-benzoyl derivative of a stereoisomer of glycerol menthonide.

Journal: Acta crystallographica. Section E, Structure reports online 20090701

Title: 3,3',5,5'-Tetra-nitro-biphen-yl.

Journal: Acta crystallographica. Section E, Structure reports online 20090501

Title: Mono-, di- and polynuclear copper(II) compounds derived from N-butyldiethanolamine: structural features, magnetism and catalytic activity for the mild peroxidative oxidation of cyclohexane.

Journal: Dalton transactions (Cambridge, England : 2003) 20090328

Title: Enhanced luminescence of novel rare earth complexes Eu(3,5-DNBA)3Phen in nano-TiO2.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20090201

Title: Poly[(3,5-dinitro-benzoato)-μ(3)-triazolato-cobalt(II)].

Journal: Acta crystallographica. Section E, Structure reports online 20090101

Title: Proton-coupled electron transfer from a luminescent excited state.

Journal: Chemical communications (Cambridge, England) 20080928

Title: Bis[6-(3,5-dimethyl-1H-pyrazol-1-yl-κN)picolinato-κN,O]manganese(II) bis-(3,5-dinitro-benzoic acid) solvate.

Journal: Acta crystallographica. Section E, Structure reports online 20080701

Title: New gastroprotective ferruginol derivatives with selective cytotoxicity against gastric cancer cells.

Journal: Planta medica 20080601

Title: catena-Poly[[nickel(II)-μ-1,3-dimethyl-2,6-dioxo-7H-purinato-κN:N] hydroxide].

Journal: Acta crystallographica. Section E, Structure reports online 20080401

Title: The resolution of five racemic alpha-lactams by HPLC.

Journal: Chirality 20080201

Title: 2-Amino-4,6-dimethyl-pyrimidinium 3,5-dinitro-benzoate dihydrate.

Journal: Acta crystallographica. Section E, Structure reports online 20080201

Title: Establishment and characterization of dual-species biofilms formed from a 3,5-dinitrobenzoic-degrading strain and bacteria with high biofilm-forming capabilities.

Journal: FEMS microbiology letters 20080101

Title: Preparation and adsorption characteristic of polymeric microsphere with strong adsorbability for creatinine.

Journal: Journal of biochemical and molecular toxicology 20080101

Title: Light-emitting diode-compatible probes for indirect detection of anions in CE.

Journal: Electrophoresis 20071001

Title: Pi-Pi complexation of bupivacaine and analogues with aromatic receptors: implications for overdose remediation.

Journal: International journal of nanomedicine 20070901

Title: Stereochemical course in water addition during LUP1-catalyzed triterpene cyclization.

Journal: Organic letters 20061123

Title: Flow injection spectrophotometric determination of andrographolide from Andrographis paniculata.

Journal: Talanta 20060615

Title: Electronic, infrared, and 1HNMR spectral studies of the novel charge-transfer complexes of o-tolidine and p-toluidine with alternation pi-acceptors (3,5-dinitro benzoic acid and 2,6-dichloroquinone-4-chloroimide) in CHCl3 solvent.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20060601

Title: Simple chains in methyl 3,5-dinitrobenzoate, isolated molecules in isopropyl 3,5-dinitrobenzoate, and a three-dimensional framework containing double and sextuple helices in benzyl 3,5-dinitrobenzoate, all at 120 K.

Journal: Acta crystallographica. Section C, Crystal structure communications 20060101

Title: Formation of stable Meisenheimer adduct ion pairs in apolar solvents: implications for stereoselective reactions.

Journal: The Journal of organic chemistry 20050513

Title: Crystallization of a salt of a weak organic acid and base: solubility relations, supersaturation control and polymorphic behavior.

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Title: Separation of perfluorocarboxylic acids using capillary electrophoresis with UV detection.

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Title: Synthesis and characterization of fluorescent poly(aromatic amide) dendrimers.

Journal: The Journal of organic chemistry 20050107

Title: Determination of azide as the 3,5-dinitrobenzoyl derivative by capillary electrophoresis.

Journal: Journal of chromatography. A 20040806

Title: Proton-acceptor properties and capability for mutarotation of some glucosylamines in methanol.

Journal: Carbohydrate research 20040601

Title: Solvent-dependent coordination polymers: cobalt complexes of 3,5-dinitrobenzoic acid and 3,5-dinitro-4-methylbenzoic acid with 4,4'-bipyrdine.

Journal: Inorganic chemistry 20040126

Title: La3+-catalyzed methanolysis of N-aryl-beta-lactams and nitrocefin.

Journal: Inorganic chemistry 20031229

Title: Kinetic and thermodynamic barriers to carbon and oxygen alkylation of phenol and phenoxide ion by the 1-(4-methoxyphenyl)ethyl carbocation.

Journal: Journal of the American Chemical Society 20031217

Title: Novel polyoxometalate-templated, 3-D supramolecular networks based on lanthanide dimers: synthesis, structure, and fluorescent properties of [Ln2(DNBA)4(DMF)8][Mo6O19] (DNBA = 3,5-dinitrobenzoate).

Journal: Inorganic chemistry 20030630

Title: Determination of the artificial sweetener Sucralose by capillary electrophoresis.

Journal: Food additives and contaminants 20030601

Title: Enantiomeric separation of beta-blockers by HPLC using (R)-1-naphthylglycine and 3,5-dinitrobenzoic acid as chiral stationary phase.

Journal: Journal of pharmaceutical and biomedical analysis 20030410

Title: Diaquabis(dimethyl sulfoxide)bis(3,5-dinitrobenzoato)zinc(II) and the synthesis of the Cu, Ni and Co analogs.

Journal: Acta crystallographica. Section C, Crystal structure communications 20030401

Title: Evaluation of diabetic ketoacidosis-related ionic metabolites in human blood serum by capillary electrophoresis.

Journal: Electrophoresis 20030401

Title: [Synthesis of a novel starch derivative and its adsorption property for creatinine].

Journal: Yao xue xue bao = Acta pharmaceutica Sinica 20030301

Title: The ternary complex 4-(2-pyridyl)pyridinium-3,5-dinitrobenzoate-3,5-dinitrobenzoic acid (1/1/1).

Journal: Acta crystallographica. Section C, Crystal structure communications 20020901

Title: [Determination of furazolidone, carbenoxolone sodium and berberine hydrochloride in wei kang tablets by reversed-phase high performance liquid chromatography(RP-HPLC)].

Journal: Se pu = Chinese journal of chromatography 20020701

Title: Metal complexes of tetrapodal ligands: synthesis, spectroscopic and thermal studies, and X-ray crystal structure studies of Na(I), Ca(II), Sr(II), and Ba(II) complexes of tetrapodal ligands N,N,N',N'-tetrakis(2-hydroxypropyl)ethylenediamine and N,N,N',N'-tetrakis(2-hydroxyethyl)ethylenediamine.

Journal: Inorganic chemistry 20020422

Title: Synthesis and biological evaluation of hyperforin analogues. Part I. Modification of the enolized cyclohexanedione moiety.

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Title: [Direct resolution of clenbuterol enantiomers with amide derivative as chiral stationary phase].

Journal: Se pu = Chinese journal of chromatography 20020301

Title: [3,5-Dinitrobenzoic acid anhydride as reagent for the characterization of drugs and for the activation of polarographically inactive compounds].

Journal: Die Pharmazie 20020101

Title: Toward designed assembly of microporous coordination networks constructed from silver(I)-hexamethylenetetramine layers.

Journal: Inorganic chemistry 20010702

Title: Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions.

Journal: Acta crystallographica. Section B, Structural science 20010401

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