3，5-Dinitrobenzoic acid - CP, ≥98% , CAS No.99-34-3

CAS: 99-34-3 Cat. No.: D103658 Molecular Weight: 212.12 Beilstein Registry Number: 1914286 EC Number: 695-040-4

GRADE & PURITY CP, ≥98%

Synonyms

BBL019137 | F9995-1665 | CHEBI:73914 | 4V3F9Q018P | InChI=1/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11 | 3,5 dinitrobenzoic acid | UNII-4V3F9Q018P | STK317801 | 3-Carboxy-1,5-dinitrobenzene | AB00864 | AM20060766 | DTXSID7059195 | CCRI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BBL019137 | F9995-1665 | CHEBI:73914 | 4V3F9Q018P | InChI=1/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H, (H, 10, 11 | 3, 5 dinitrobenzoic acid | UNII-4V3F9Q018P | STK317801 | 3-Carboxy-1, 5-dinitrobenzene | AB00864 | AM20060766 | DTXSID7059195 | CCRI

Specifications & Purity

CP, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

CP

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180430
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180430
• Canonical Smiles: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• IUPAC Name: 3,5-dinitrobenzoic acid
• InChIKey: VYWYYJYRVSBHJQ-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
• Isomeric SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• WGK Germany: 3
• RTECS: DG9140700
• Molecular Weight: 212.12
• Beilstein: 1914286
• Reaxy-Rn: 1914286
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1914286&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• External Descriptors: C-nitro compound - benzoic acids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

Discover Target: TPMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Boil Point(°C): 300-303°C
• Melt Point(°C): 205-207°C
• Molecular Weight: 212.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 212.007 Da
• Monoisotopic Mass: 212.007 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Siyuan Zhang, Jiao He, Xinjian Cheng.  (2023)  Amphiphilic Hyperbranched Polymers for Selective and Sensitive Detection of 4-Nitrophenol.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.3c01515]

2. Die Wang, Luminita Marin, Xinjian Cheng.  (2022)  Chitosan-bodipy macromolecular fluorescent probes prepared by click reactions for highly sensitive and selective recognition of 2,4-dinitrophenylhydrazine.  NEW JOURNAL OF CHEMISTRY,  46  (43): (20699-20710).  [PMID:] [10.1039/D2NJ03923K]

3. X. Jiao, H. Li, X. Cheng.  (2021)  Cellulose-based fluorescent macromolecular sensors and their ability in 2, 4, 6-trinitrophenol detection.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2021.100615]

4. Wenpeng Gong, Li Zhang, Ying Yu, Bixia Lin, Yumin Wang, Manli Guo, Yujuan Cao.  (2021)  A novel fluorescent strategy based on double modifications of metal organic framework material CAU-10-NH2 for low background and high sensitivity determination of H2S.  TALANTA,      [PMID:33838773] [10.1016/j.talanta.2021.122271]

5. Tong Chen, Liang Xu, Guangsan Song, Yuan Li, Hong Xu, Hongbin Zhou, Zhen Xiao, Ping Li.  (2021)  Preparation and application of Au nanoparticles-decorated SO3H-cofunctionalized silica stationary phase for per aqueous liquid chromatography.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2021.105985]

6. Jie Ma, Lei Bian, Lei Zhao, Xiaotong Feng, Lizhi Zhao, Zhaoyan Wang, Qiaosheng Pu.  (2019)  Dialysed caramel as an effective fluorophore for the simultaneous detection of three nitrophenols.  TALANTA,      [PMID:30771918] [10.1016/j.talanta.2019.01.006]

7. Jinxia Xu, Zhangjun Bai, Fanlin Zu, Fanyong Yan, Junfu Wei, Saihui Zhang, Yunmei Luo.  (2018)  A dual spectroscopic fluorescence probe based on carbon dots for detection of 2,4,6-trinitrophenol/Fe (III) ion by fluorescence and frequency doubling scattering spectra and its analytical applications.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:29679931] [10.1016/j.saa.2018.03.080]

8. Jie Lei, Xiangmin Zhang.  (2013)  Open tubular columns with mixed-mode reversed-phase and weak anion-exchange stationary phase for capillary electrochromatography.  JOURNAL OF SEPARATION SCIENCE,  36  (12): (1996-2002).  [PMID:23589354] [10.1002/jssc.201201146]

9. Fan-Zhi Bu, Su-Su Meng, Ling-Yang Wang, Zhi-Yong Wu, Yan-Tuan Li.  (2024)  An integrated experimental and theoretical research on ternary salt-cocrystal of anti-heart failure medicine milrinone with different substituted benzoic acids.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2024.137685]

10. Bo Wang, Jing Chen, Jinyu Wang, Zhiyong Xu, Wenbo Zhao.  (2024)  Molecular insights into the absorption of SO2 with amine alkyl organosilicon and its optimal absorption temperature.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.126660]

11. Cuicui Wang, Qing Xue, Haiqin Li, Hao Qi, Xiaochun Li.  (2024)  Urine multi-index intelligent detection based on polymer/paper hybrid microfluidic biochip for hyperuricemia monitoring.  ANALYTICA CHIMICA ACTA,      [PMID:38834261] [10.1016/j.aca.2024.342742]

12. Jing Yang, Xiaoye Feng, Haiqin Li, Pengtao Chang, Xiaojun Ren, Xiaochun Li.  (2025)  Microfluidic Chip with Integrated Whole Blood Separation for Simultaneous Accurate Quantification of Multiple Chronic Kidney Disease Markers and Long-Term Monitoring.  ACS Sensors,      [PMID:40814749] [10.1021/acssensors.5c00491]

13. Shuangyu Xiong, Luminita Marin, Lian Duan, Xinjian Cheng.  (2019)  Fluorescent chitosan hydrogel for highly and selectively sensing of p-nitrophenol and 2, 4, 6-trinitrophenol.  CARBOHYDRATE POLYMERS,      [PMID:31521279] [10.1016/j.carbpol.2019.115253]

14. Liu Qi, Wang Li, Hu Jie, Miao Yanni, Wu Zixue, Li Jianrong.  (2016)  Main Organic Acids in Rice Wine and Beer Determined by Capillary Electrophoresis with Indirect UV Detection Using 2, 4-Dihydroxybenzoic Acid as Chromophore.  Food Analytical Methods,  10  (1): (111-117).  [PMID:] [10.1007/s12161-016-0559-6]

15. Wenyuan Zhao, Zhenkui Chen, Wenchao Tong, Tonglai Zhang.  (2024)  The bimetallic 3,5-dinitrobenzoate composites: A flexible-synergistic catalysts for high-performance decomposition of ammonium perchlorate.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2024.161525]

16. Fan Fan, Jiao He, Junyu Chen, Xinjian Cheng.  (2025)  Polymeric fluorescent probes for the detection and removal of 4-nitrophenol.  JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,      [PMID:] [10.1016/j.jphotochem.2025.117008]