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

CAS: 59382-59-1 Cat. No.: M158181 Molecular Weight: 195.17 Beilstein Registry Number: 1964020 EC Number: 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

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-

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488190625
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190625
• Canonical Smiles: 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
• Isomeric SMILES: CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
• WGK Germany: 3
• Molecular Weight: 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
    • 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 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
• 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 67 °C
• Molecular Weight: 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