4-Methyl-3,5-dinitrobenzoic Acid - ≥98% , CAS No.16533-71-4

CAS: 16533-71-4 Cat. No.: M158281 Summenformel: C₈H₆N₂O₆ Molekulargewicht: 226.14 Beilstein Registry Number: 2507950 EG-Nummer: 240-603-8

GRADE & PURITY ≥98%

Synonyms

2-Methoxy-17-oxoestra-1,3,5(10)-trien-3-ol | MFCD00007175 | AKOS040744584 | 4-Methyl-3,5-dinitrobenzoicacid | D3291 | EINECS 240-603-8 | UNII-HPM5AZ39WE | FT-0637374 | Z104480226 | Oprea1_642861 | Benzoic acid, 4-methyl-3,5-dinitro- | L-Threo-hexo-2,3-diu

Storage

Room temperature

Shipped In

Normal

Übersicht

4-Methyl-3,5-dinitrobenzoic acid was used in characterization of the range of highly polar nitroaromatic compounds in water samples from a trinitrotoluene-contaminated waste disposal site. It was used as starting reagent for the asymmetric synthesis of the benzazocine core of FR900482.

Specifications

Synonyme

2-Methoxy-17-oxoestra-1,3,5(10)-trien-3-ol | MFCD00007175 | AKOS040744584 | 4-Methyl-3,5-dinitrobenzoicacid | D3291 | EINECS 240-603-8 | UNII-HPM5AZ39WE | FT-0637374 | Z104480226 | Oprea1_642861 | Benzoic acid, 4-methyl-3,5-dinitro- | L-Threo-hexo-2,3-diu

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488186321

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186321

Kanonisches Lächeln

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

IUPAC Name

4-methyl-3,5-dinitrobenzoic acid

InChIKey

LZWWZQXBKVZKIP-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

WGK Deutschland

3

Molekulargewicht

226.14

Beilstein

2507950

Reaxy-Rn

2507949

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2507949&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Toluenes
        • Ebene5 Nitrotoluenes
          • Ebene6 Dinitrotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: Nitrobenzoic acids and derivatives Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrotoluene - Nitrobenzoate - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: souble in Methanol
• Empfindlichkeit: heat sensitive
• Schmelzpunkt (°C): 158.0~162.0 °C
• Molekulargewicht: 226.140 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 226.023 Da
• Monoisotopic Mass: 226.023 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 295.000
• 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

Häufig gestellte Fragen

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 16533-71-4, the molecular formula is C8H6N2O6, and the molecular weight is 226.14 g/mol. InChIKey LZWWZQXBKVZKIP-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.