Dimethyl nitroterephthalate - ≥97% , CAS No.5292-45-5

CAS: 5292-45-5 Cat. No.: D135958 分子式: C₁₀H₉NO₆ 分子量: 239.18 Beilstein Registry Number: 9826 EC番号: 226-134-1

GRADE & PURITY ≥97%

Synonyms

DTXSID5022223 | DIMETHYL 2-NITRO-1,4-BENZENEDICARBOXYLATE | dimethyl 1-nitrobenzene-2,5-dicarboxylate | 1,4-Benzenedicarboxylic acid, 2-nitro-, dimethyl ester | Dimethyl2-nitroterephthalate | NSC5056 | NSC-5056 | SCHEMBL559830 | 59QLU09DZ4 | EC 226-134-1

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

DTXSID5022223 | DIMETHYL 2-NITRO-1,4-BENZENEDICARBOXYLATE | dimethyl 1-nitrobenzene-2,5-dicarboxylate | 1,4-Benzenedicarboxylic acid, 2-nitro-, dimethyl ester | Dimethyl2-nitroterephthalate | NSC5056 | NSC-5056 | SCHEMBL559830 | 59QLU09DZ4 | EC 226-134-1

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• パブケム・シド: 488182683
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488182683
• カノニカル・スマイル: COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+](=O)[O-]
• IUPAC Name: dimethyl 2-nitrobenzene-1,4-dicarboxylate
• InChIKey: PAYWCKGMOYQZAW-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3
• 異性体SMILES: COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+](=O)[O-]
• 分子量: 239.18
• Beilstein: 9826
• Reaxy-Rn: 1993064
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1993064&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives Nitrobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Nitrobenzoate - Para_phthalic_acid - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
• 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

化学的性質と物理的性質

• 沸点（°C）: 381℃
• 融点（°C）: 75 °C
• 分子量: 239.180 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 239.043 Da
• Monoisotopic Mass: 239.043 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 323.000
• 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 ≥97% 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 5292-45-5, the molecular formula is C10H9NO6, and the molecular weight is 239.18 g/mol. InChIKey PAYWCKGMOYQZAW-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.