3,5-Dinitrobenzonitrile - ≥98% , CAS No.4110-35-4

CAS: 4110-35-4 Cat. No.: D136317 分子式: C₇H₃N₃O₄ 分子量: 193.12 EC番号: 223-889-9

GRADE & PURITY ≥98%

Synonyms

NSC35873 | NSC-35873 | EN300-343386 | WLN: WNR CNW ECN | EINECS 223-889-9 | BDBM50101948 | BS-16738 | STK377449 | InChI=1/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3 | DTXSID60194050 | 3,5-Dinitrobenzonitrile | 3,5-Dinitro-benzonitrile | A825431 | A

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

NSC35873 | NSC-35873 | EN300-343386 | WLN: WNR CNW ECN | EINECS 223-889-9 | BDBM50101948 | BS-16738 | STK377449 | InChI=1/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3 | DTXSID60194050 | 3,5-Dinitrobenzonitrile | 3,5-Dinitro-benzonitrile | A825431 | A

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 504752957
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504752957
• カノニカル・スマイル: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C#N
• IUPAC Name: 3,5-dinitrobenzonitrile
• InChIKey: SSDNULNTQAUNFQ-UHFFFAOYSA-N
• INCHI: 1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H
• 異性体SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C#N
• WGKドイツ: 3
• RTECS: DI4365000
• 分子量: 193.12
• Reaxy-Rn: 1881421
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1881421&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzonitrile - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water
• 融点（°C）: 130 °C
• 分子量: 193.120 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 193.012 Da
• Monoisotopic Mass: 193.012 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 274.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 4110-35-4, the molecular formula is C7H3N3O4, and the molecular weight is 193.12 g/mol. InChIKey SSDNULNTQAUNFQ-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.