Methyl 2-Methyl-5-nitrobenzoate - ≥98% , CAS No.77324-87-9

CAS: 77324-87-9 Cat. No.: M158163 Molecular Weight: 195.17 EC Number: 684-817-3

GRADE & PURITY ≥98%

Synonyms

A9789 | methyl 3-nitro-6-methylbenzoate | DTXSID10402596 | Benzoic acid, 2-methyl-5-nitro-, methyl ester | SCHEMBL1319532 | M2220 | 5-Nitro-o-toluic Acid Methyl Ester | 2-Methyl-5-nitro methylbenzoate | Methyl 5-nitro-2-methylbenzoate | Methyl 5-Nitro-o-t

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A9789 | methyl 3-nitro-6-methylbenzoate | DTXSID10402596 | Benzoic acid, 2-methyl-5-nitro-, methyl ester | SCHEMBL1319532 | M2220 | 5-Nitro-o-toluic Acid Methyl Ester | 2-Methyl-5-nitro methylbenzoate | Methyl 5-nitro-2-methylbenzoate | Methyl 5-Nitro-o-t

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762987
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762987
• Canonical Smiles: CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 2-methyl-5-nitrobenzoate
• InChIKey: TVGKPVDDCDQBRC-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO4/c1-6-3-4-7(10(12)13)5-8(6)9(11)14-2/h3-5H,1-2H3
• Isomeric SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
• Molecular Weight: 195.17
• Reaxy-Rn: 2580126
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2580126&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 Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitrotoluene - Benzoyl - Nitroaromatic compound - Toluene - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - 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 salt - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - 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): 69 °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