3,5-Dinitrobenzoyl chloride - ≥98% , CAS No.99-33-2

CAS: 99-33-2 Cat. No.: D100649 Molecular Weight: 230.56 Beilstein Registry Number: 990249 EC Number: 202-750-6

GRADE & PURITY ≥98%

Synonyms

DNBC | 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 | NSC2

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

Crystals of 3,5-dinitrobenzoyl chloride (DNBC) belong to the orthorhombic crystal system and space group Pna2. It is widely used reagent for the detection of alcohols.
Usually used for the quantitative estimation of hydroxyl groups in pyridine.3,5-Dinitrobenzoyl chloride may be used for the quantitative estimation of hydroxyl groups in pyridine. It may be used in the synthesis of following: · 3,5-diamino-N-cyclopropylbenzamide · 3,5-dinitro-N-cyclopropylbenzamide · 4-(3,5-dinitrophenyl)-6-(dipropan-2-ylamino)-2H-1,3,5-thiadiazine-2-thione4 3,5-Dinitrobenzoyl chloride may also be used as derivatizing agent for the following: · biogenic amines present in fermented foods, which can be determined using liquid chromatography method(LC) · polyamines, present in biological fluids, which can be determined using high performance liquid chromatography(HPLC)

Specifications

Synonyms

DNBC | 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 | NSC2

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508808693
• 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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Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• 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]