Methyl 2-Methyl-3-nitrobenzoate - ≥98%(GC) , CAS No.59382-59-1

CAS: 59382-59-1 Cat. No.: M158181 Fórmula: C₉H₉NO₄ Peso molecular: 195.17 Beilstein Registry Number: 1964020 Número CE: 640-506-4

GRADE & PURITY ≥98%(GC)

Synonyms

Magenta O | AB9754 | DTXSID30345017 | 10B-068 | SY004356 | 2-methyl-3-(nitromethyl)benzoate | 2-Methyl-3-nitrobenzoic Acid Methyl Ester | 2-Methyl-3-nitro-benzoic acid methyl ester | EN300-306275 | Methyl 2-methyl-3-nitrobenzoate, 97% | Methyl 2-methyl-3-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Magenta O | AB9754 | DTXSID30345017 | 10B-068 | SY004356 | 2-methyl-3-(nitromethyl)benzoate | 2-Methyl-3-nitrobenzoic Acid Methyl Ester | 2-Methyl-3-nitro-benzoic acid methyl ester | EN300-306275 | Methyl 2-methyl-3-nitrobenzoate, 97% | Methyl 2-methyl-3-

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

• Pubchem Sid: 488190625
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190625
• Sorrisos canónicos: CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 2-methyl-3-nitrobenzoate
• InChIKey: CRZGFIMLHZTLGT-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
• SMILES isoméricas: CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
• WGK Alemanha: 3
• Peso molecular: 195.17
• Beilstein: 1964020
• Reaxy-Rn: 1964020
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1964020&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Nitrotoluenes 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 - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Ponto de fusão (°C): 67 °C
• Peso molecular: 195.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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

Perguntas frequentes

How is this product shipped?

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

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 59382-59-1, the molecular formula is C9H9NO4, and the molecular weight is 195.17 g/mol. InChIKey CRZGFIMLHZTLGT-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.