3,5-Dinitrobenzoic acid methyl ester - ≥98% , CAS No.2702-58-1

CAS: 2702-58-1 Cat. No.: M122565 Formula: C₈H₆N₂O₆ Molecular Weight: 226.15 Beilstein Registry Number: 1252593 EC Number: 220-289-9

GRADE & PURITY ≥98%

Synonyms

Methyl3,5-dinitrobenzoate | SCHEMBL418416 | SY074610 | Benzoic acid, 3,5-dinitro-, methyl ester | NCGC00248574-01 | STK386186 | AC-25711 | J-019713 | DTXSID60871874 | UNII-UB421R8G90 | 3,5-Dinitrobenzoic acid methyl ester | AC-907/34105063 | BBL000013 | E

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl3,5-dinitrobenzoate | SCHEMBL418416 | SY074610 | Benzoic acid, 3,5-dinitro-, methyl ester | NCGC00248574-01 | STK386186 | AC-25711 | J-019713 | DTXSID60871874 | UNII-UB421R8G90 | 3,5-Dinitrobenzoic acid methyl ester | AC-907/34105063 | BBL000013 | E

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504757907

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757907

Canonical Smiles

COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

IUPAC Name

methyl 3,5-dinitrobenzoate

InChIKey

POGCCFLNFPIIGW-UHFFFAOYSA-N

INCHI

1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

WGK Germany

3

Molecular Weight

226.15

Beilstein

1252593

Reaxy-Rn

1252593

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1252593&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: Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen 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: 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

Mechanisms of Action

Chemical and Physical Properties

• x_melt_point_char: 107-109°C
• Molecular Weight: 226.140 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 226.023 Da
• Monoisotopic Mass: 226.023 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 285.000
• 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

Frequently Asked Questions

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 2702-58-1, the molecular formula is C8H6N2O6, and the molecular weight is 226.15 g/mol. InChIKey POGCCFLNFPIIGW-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.