3,5-Dinitrobenzoyl chloride - for HPLC derivatization, ≥99% , CAS No.99-33-2

CAS: 99-33-2 Cat. No.: D100650 Formula: C₇H₃ClN₂O₅ Molecular Weight: 230.56 Beilstein Registry Number: 990249 EC Number: 202-750-6

GRADE & PURITY for HPLC derivatization, ≥99%

Synonyms

3,5-Dinitrobenzoyl chloride, 98% | 3,5-Dinitrobenzoylchloride | AC-10854 | NCI60_002195 | 4-09-00-01350 (Beilstein Handbook Reference) | DTXSID2059194 | EINECS 202-750-6 | W-100041 | 3,5-DINITROBENZOYL CHLORIDE [MI] | FT-0614720 | 5JFA2DVM4D | NSC2697 | N

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

3,5-Dinitrobenzoyl chloride, 98% | 3,5-Dinitrobenzoylchloride | AC-10854 | NCI60_002195 | 4-09-00-01350 (Beilstein Handbook Reference) | DTXSID2059194 | EINECS 202-750-6 | W-100041 | 3,5-DINITROBENZOYL CHLORIDE [MI] | FT-0614720 | 5JFA2DVM4D | NSC2697 | N

Specifications & Purity

for HPLC derivatization, ≥99%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Grade

for HPLC derivatization

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751343
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751343
• Canonical Smiles: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl
• IUPAC Name: 3,5-dinitrobenzoyl chloride
• InChIKey: NNOHXABAQAGKRZ-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H
• Isomeric SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl
• WGK Germany: 3
• RTECS: DM6637000
• UN Number: 3261
• Packing Group: II
• Molecular Weight: 230.56
• Beilstein: 990249
• Reaxy-Rn: 990249
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=990249&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzoic acids and derivatives Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acyl chlorides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - C-nitro compound - Organic nitro compound - Acyl chloride - Acyl halide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organohalogen 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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

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

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Benzene,Toluene
• Sensitivity: Moisture Sensitive
• Boil Point(°C): 196°C
• Melt Point(°C): 69.5°C
• Molecular Weight: 230.560 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 229.973 Da
• Monoisotopic Mass: 229.973 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 275.000
• 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. Zhefu Wu, Jie Yang, Zhimei Wei, Qing Su, Shushan Yuan, Xiaojun Wang, Shengru Long, Suilin Liu, Gang Zhang.  (2022)  Novel Fe2+ responsive nanofibrous membrane for corrosion detection and adsorption.  POLYMER,      [PMID:] [10.1016/j.polymer.2022.124817]

2. Qingqing Ye, Baozhong Zhang, Yanhua Yang, Xiaoyu Hu, Yingzhong Shen.  (2020)  Binary/ternary memory behavior of organo-solubility polyimides containing flexible imide linkages and pendent triphenylamine or 3, 4, 5-trifluobenzene moieties.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2020.109473]

3. Weiqing Kong, Qingqing Dai, Junli Ren, Nianfang Ma.  (2015)  Homogeneous acylation of xylan with 3,5-dinitrobenzoyl in ionic liquid and the adsorption property.  CARBOHYDRATE POLYMERS,      [PMID:26005145] [10.1016/j.carbpol.2015.04.006]

4. Jiayang Han, Fuxing Zhai, Dingyu Zheng, Lixin Xu, Huijian Ye.  (2025)  High-temperature energy storage capability of flexible polyimide with the fluorinated pendant group.  Journal of Materials Chemistry C,      [PMID:] [10.1039/D5TC00285K]

5. Xu Zijie, Liu Xingyao, Yu Chongwen, Fan Xinyu, Yan Zhongwei, Xiao Haotian, Song Yujie, Xu Jian.  (2025)  Photochromic functionalization of polyetheramine-cured epoxy resin based on spiropyran derivatives doping.  JOURNAL OF POLYMER RESEARCH,  32  (5): (1-14).  [PMID:] [10.1007/s10965-025-04378-0]

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What does for HPLC derivatization mean?

for HPLC derivatization indicates that the chemical has been purified and tested specifically for use in high-performance liquid chromatography. Key specifications typically include controlled UV absorbance at common detection wavelengths, low non-volatile residue, controlled moisture content, and verified lot-to-lot consistency. for HPLC derivatization is used for mobile phases, sample preparation and analytical standards in this workflow.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 99-33-2, the molecular formula is C7H3ClN2O5, and the molecular weight is 230.56 g/mol. InChIKey NNOHXABAQAGKRZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.